MMsINC Database Search


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MMsINC code: MMs02770850

Type: Neutral
Formula: C₂₂H₁₈N₂

SMILES:

[nH]1c-2c(CCc3c-2nc(cc3)-c2ccccc2)c2cc(ccc12)C

InChI:

InChI=1/C22H18N2/c1-14-7-11-20-18(13-14)17-10-8-16-9-12-19(15-5-3-2-4-6-15)23-21(16)22(17)24-20/h2-7,9,11-13,24H,8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9678 kcal/mol

Physical Properties
Molecular Weight: 310.4 g/mol	logS: -5.86862	SlogP: 5.30386	Reactive groups: 0

Topological Properties
Globularity: 0.00975977	Sterimol/B1: 2.78351	Sterimol/B2: 3.07019	Sterimol/B3: 4.42357
Sterimol/B4: 6.08965	Sterimol/L: 17.6221

Surface and Volume Properties
Accessible surface: 574.938	Positive charged surface: 326.817	Negative charged surface: 236.806	Volume: 315.625
Hydrophobic surface: 530.811	Hydrophilic surface: 44.127

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.