MMsINC Database Search


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MMsINC code: MMs03240715

Type: Neutral
Formula: C₂₃H₂₂N₂

SMILES:

[nH]1cc(c2c1cccc2)C(c1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C23H22N2/c1-25(2)19-14-12-18(13-15-19)23(17-8-4-3-5-9-17)21-16-24-22-11-7-6-10-20(21)22/h3-16,23-24H,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.307 kcal/mol

Physical Properties
Molecular Weight: 326.443 g/mol	logS: -5.04758	SlogP: 5.4141	Reactive groups: 0

Topological Properties
Globularity: 0.209338	Sterimol/B1: 3.03757	Sterimol/B2: 4.43253	Sterimol/B3: 5.39073
Sterimol/B4: 8.03046	Sterimol/L: 14.8828

Surface and Volume Properties
Accessible surface: 599.983	Positive charged surface: 383.017	Negative charged surface: 212.426	Volume: 342.75
Hydrophobic surface: 561.811	Hydrophilic surface: 38.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.