MMsINC Database Search


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MMsINC code: MMs03449692

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(cc(cc2)C)ccc1-c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H18N2/c1-13-4-10-18-15(12-13)7-11-17(19-18)14-5-8-16(9-6-14)20(2)3/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1008 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -4.76993	SlogP: 4.27622	Reactive groups: 0

Topological Properties
Globularity: 0.00618967	Sterimol/B1: 2.51208	Sterimol/B2: 2.51467	Sterimol/B3: 3.98198
Sterimol/B4: 4.53426	Sterimol/L: 17.2409

Surface and Volume Properties
Accessible surface: 526.435	Positive charged surface: 340.802	Negative charged surface: 175.012	Volume: 279.75
Hydrophobic surface: 506.504	Hydrophilic surface: 19.931

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

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Ions/Tautomers related molecules: no related molecules available.