MMsINC Database Search


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MMsINC code: MMs02868948

Type: Neutral
Formula: C₂₇H₂₂N₂O₂

SMILES:

O(c1ccc(cc1)C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)c1ccccc1

InChI:

InChI=1/C27H22N2O2/c1-2-29-25-11-7-6-10-23(25)24-18-20(14-17-26(24)29)28-27(30)19-12-15-22(16-13-19)31-21-8-4-3-5-9-21/h3-18H,2H2,1H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.137 kcal/mol

Physical Properties
Molecular Weight: 406.485 g/mol	logS: -7.49538	SlogP: 7.1254	Reactive groups: 0

Topological Properties
Globularity: 0.0343816	Sterimol/B1: 2.28939	Sterimol/B2: 3.59741	Sterimol/B3: 4.5729
Sterimol/B4: 8.31779	Sterimol/L: 21.3381

Surface and Volume Properties
Accessible surface: 703.591	Positive charged surface: 389.499	Negative charged surface: 303.087	Volume: 402.125
Hydrophobic surface: 644.887	Hydrophilic surface: 58.704

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.