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MMsINC code: MMs00415748

Type: Neutral
Formula: C₂₇H₂₈N₂O₂

SMILES:

O=C(C1CCN(CC1)CC(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H28N2O2/c30-25(28-26(21-10-4-1-5-11-21)22-12-6-2-7-13-22)20-29-18-16-24(17-19-29)27(31)23-14-8-3-9-15-23/h1-15,24,26H,16-20H2,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.214 kcal/mol

Physical Properties
Molecular Weight: 412.533 g/mol	logS: -5.60491	SlogP: 4.5826	Reactive groups: 0

Topological Properties
Globularity: 0.0813116	Sterimol/B1: 2.47242	Sterimol/B2: 3.59706	Sterimol/B3: 5.30443
Sterimol/B4: 8.93946	Sterimol/L: 19.737

Surface and Volume Properties
Accessible surface: 735.826	Positive charged surface: 444.957	Negative charged surface: 290.869	Volume: 421.125
Hydrophobic surface: 681.977	Hydrophilic surface: 53.849

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00415749
ASINEX-ZINC04966927