MMsINC Database Search


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MMsINC code: MMs02612712

Type: Neutral
Formula: C₂₇H₂₆N₂O

SMILES:

O=C(N1CCC(CC1)c1c2c([nH]c1)cccc2)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H26N2O/c30-27(26(21-9-3-1-4-10-21)22-11-5-2-6-12-22)29-17-15-20(16-18-29)24-19-28-25-14-8-7-13-23(24)25/h1-14,19-20,26,28H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.813 kcal/mol

Physical Properties
Molecular Weight: 394.518 g/mol	logS: -5.67516	SlogP: 5.706	Reactive groups: 0

Topological Properties
Globularity: 0.0894457	Sterimol/B1: 2.55604	Sterimol/B2: 3.5827	Sterimol/B3: 4.66051
Sterimol/B4: 8.51602	Sterimol/L: 19.0648

Surface and Volume Properties
Accessible surface: 681.225	Positive charged surface: 410.646	Negative charged surface: 266.108	Volume: 401.375
Hydrophobic surface: 617.127	Hydrophilic surface: 64.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.