MMsINC Database Search


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MMsINC code: MMs00104440

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n12c(-c3n(cc(-c4ccccc4)c3C)CC1)ccc2C

InChI:

InChI=1/C18H18N2/c1-13-8-9-17-18-14(2)16(15-6-4-3-5-7-15)12-19(18)10-11-20(13)17/h3-9,12H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2465 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -3.4724	SlogP: 4.78684	Reactive groups: 0

Topological Properties
Globularity: 0.0369078	Sterimol/B1: 2.76127	Sterimol/B2: 3.37599	Sterimol/B3: 4.3639
Sterimol/B4: 4.56559	Sterimol/L: 16.0548

Surface and Volume Properties
Accessible surface: 506.437	Positive charged surface: 309.294	Negative charged surface: 197.143	Volume: 277.25
Hydrophobic surface: 485.091	Hydrophilic surface: 21.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.