MMsINC Database Search


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MMsINC code: MMs00649114

Type: Neutral
Formula: C₂₂H₂₂N₂

SMILES:

n1c(c2CCCCc2nc1-c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H22N2/c1-15-7-11-17(12-8-15)21-19-5-3-4-6-20(19)23-22(24-21)18-13-9-16(2)10-14-18/h7-14H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4581 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -7.40523	SlogP: 5.30618	Reactive groups: 0

Topological Properties
Globularity: 0.0335974	Sterimol/B1: 2.49636	Sterimol/B2: 2.91758	Sterimol/B3: 3.17654
Sterimol/B4: 10.309	Sterimol/L: 16.4796

Surface and Volume Properties
Accessible surface: 601.399	Positive charged surface: 381.42	Negative charged surface: 212.347	Volume: 331.875
Hydrophobic surface: 579.35	Hydrophilic surface: 22.049

Pharmacophoric Properties
Hydrogen bond donors: 0	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.