MMsINC Database Search


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MMsINC code: MMs00851986

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1N(CCc2ccccc2)C(CC1)(C(=O)NC1CCCCC1)C

InChI:

InChI=1/C20H28N2O2/c1-20(19(24)21-17-10-6-3-7-11-17)14-12-18(23)22(20)15-13-16-8-4-2-5-9-16/h2,4-5,8-9,17H,3,6-7,10-15H2,1H3,(H,21,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4906 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.68994	SlogP: 3.05907	Reactive groups: 0

Topological Properties
Globularity: 0.146612	Sterimol/B1: 2.33145	Sterimol/B2: 3.76763	Sterimol/B3: 6.33304
Sterimol/B4: 7.21149	Sterimol/L: 14.9251

Surface and Volume Properties
Accessible surface: 598.075	Positive charged surface: 391.551	Negative charged surface: 206.523	Volume: 344.5
Hydrophobic surface: 529.602	Hydrophilic surface: 68.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.