MMsINC Database Search


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MMsINC code: MMs00881355

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

O=C1C(C(=O)CCc2ccccc2)C(N(CCCC)C1=O)c1ccccc1

InChI:

InChI=1/C23H25NO3/c1-2-3-16-24-21(18-12-8-5-9-13-18)20(22(26)23(24)27)19(25)15-14-17-10-6-4-7-11-17/h4-13,20-21H,2-3,14-16H2,1H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8348 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -4.74853	SlogP: 3.85267	Reactive groups: 1

Topological Properties
Globularity: 0.0526821	Sterimol/B1: 3.53349	Sterimol/B2: 3.62044	Sterimol/B3: 4.79819
Sterimol/B4: 6.07225	Sterimol/L: 19.3604

Surface and Volume Properties
Accessible surface: 649.49	Positive charged surface: 384.502	Negative charged surface: 264.988	Volume: 370
Hydrophobic surface: 530.819	Hydrophilic surface: 118.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00881356 CHEMDIV-ZINC02492322	MMs00881359 CHEMDIV-ZINC02492322	MMs00881357 CHEMDIV-ZINC02492322
MMs00881358 CHEMDIV-ZINC02492322