MMsINC Database Search


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MMsINC code: MMs01971470

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

O1C=C(C(=O)c2c1cc(OCCN1CCC(CC1)C)cc2)c1ccccc1

InChI:

InChI=1/C23H25NO3/c1-17-9-11-24(12-10-17)13-14-26-19-7-8-20-22(15-19)27-16-21(23(20)25)18-5-3-2-4-6-18/h2-8,15-17H,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0599 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -5.47692	SlogP: 4.4135	Reactive groups: 1

Topological Properties
Globularity: 0.039393	Sterimol/B1: 2.15791	Sterimol/B2: 3.20288	Sterimol/B3: 4.39575
Sterimol/B4: 7.14756	Sterimol/L: 20.544

Surface and Volume Properties
Accessible surface: 663.676	Positive charged surface: 441.773	Negative charged surface: 221.902	Volume: 366.625
Hydrophobic surface: 608.631	Hydrophilic surface: 55.045

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

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

MMs01971471
IBS-ZINC06760822