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MMsINC code: MMs00988263

Type: Neutral
Formula: C₂₇H₃₀N₂O

SMILES:

O=C(NCc1ccccc1)c1ccc(cc1)CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C27H30N2O/c30-27(28-20-24-9-5-2-6-10-24)26-13-11-25(12-14-26)21-29-17-15-23(16-18-29)19-22-7-3-1-4-8-22/h1-14,23H,15-21H2,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9674 kcal/mol

Physical Properties
Molecular Weight: 398.55 g/mol	logS: -5.94189	SlogP: 5.60407	Reactive groups: 0

Topological Properties
Globularity: 0.0712412	Sterimol/B1: 2.65236	Sterimol/B2: 4.03671	Sterimol/B3: 5.06546
Sterimol/B4: 8.29402	Sterimol/L: 21.3103

Surface and Volume Properties
Accessible surface: 740.964	Positive charged surface: 473.594	Negative charged surface: 267.37	Volume: 420.125
Hydrophobic surface: 687.989	Hydrophilic surface: 52.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00988264
CHEMDIV-ZINC05073049