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MMsINC code: MMs01721540

Type: Neutral
Formula: C₂₇H₃₀N₂O₂

SMILES:

O1CCN(CC1)Cc1ccccc1CNC(=O)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H30N2O2/c30-27(19-26(22-9-3-1-4-10-22)23-11-5-2-6-12-23)28-20-24-13-7-8-14-25(24)21-29-15-17-31-18-16-29/h1-14,26H,15-21H2,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.871 kcal/mol

Physical Properties
Molecular Weight: 414.549 g/mol	logS: -5.04769	SlogP: 4.89	Reactive groups: 0

Topological Properties
Globularity: 0.168586	Sterimol/B1: 2.98638	Sterimol/B2: 3.92023	Sterimol/B3: 7.58454
Sterimol/B4: 7.90505	Sterimol/L: 17.027

Surface and Volume Properties
Accessible surface: 729.089	Positive charged surface: 491.475	Negative charged surface: 237.614	Volume: 428.125
Hydrophobic surface: 680.247	Hydrophilic surface: 48.842

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

MMs01721541
ENAMINE-ZINC07060300