MMsINC Database Search


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MMsINC code: MMs00312006

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C1Nc2cc(ccc2C=C1CNCCc1ccccc1C)C

InChI:

InChI=1/C20H22N2O/c1-14-7-8-17-12-18(20(23)22-19(17)11-14)13-21-10-9-16-6-4-3-5-15(16)2/h3-8,11-12,21H,9-10,13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7632 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.76893	SlogP: 3.47121	Reactive groups: 0

Topological Properties
Globularity: 0.0257672	Sterimol/B1: 2.3041	Sterimol/B2: 4.03743	Sterimol/B3: 4.20828
Sterimol/B4: 4.75228	Sterimol/L: 19.5725

Surface and Volume Properties
Accessible surface: 601.216	Positive charged surface: 374.451	Negative charged surface: 226.765	Volume: 317.875
Hydrophobic surface: 515.717	Hydrophilic surface: 85.499

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00312007
ASINEX-ZINC04160531