MMsINC Database Search


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MMsINC code: MMs01195378

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(CC=C)c1c2cc(n(c2ccc1)CC=C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C22H22N2O2/c1-4-13-24-19-7-6-8-21(26-14-5-2)18(19)15-20(24)22(25)23-17-11-9-16(3)10-12-17/h4-12,15H,1-2,13-14H2,3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.113 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.20846	SlogP: 5.21922	Reactive groups: 0

Topological Properties
Globularity: 0.0245024	Sterimol/B1: 3.00392	Sterimol/B2: 3.09203	Sterimol/B3: 3.74541
Sterimol/B4: 8.27853	Sterimol/L: 18.8182

Surface and Volume Properties
Accessible surface: 647.179	Positive charged surface: 363.836	Negative charged surface: 277.779	Volume: 354.375
Hydrophobic surface: 501.442	Hydrophilic surface: 145.737

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: no related molecules available.