MMsINC Database Search


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MMsINC code: MMs02212578

Type: Tautomer
Formula: C₁₈H₂₁ClN₂

SMILES:

Clc1cc2c(cc1)C(c1ncccc1CC2)CCN(C)C

InChI:

InChI=1/C18H21ClN2/c1-21(2)11-9-17-16-8-7-15(19)12-14(16)6-5-13-4-3-10-20-18(13)17/h3-4,7-8,10,12,17H,5-6,9,11H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.619 kcal/mol

Physical Properties
Molecular Weight: 300.833 g/mol	logS: -3.32345	SlogP: 3.91714	Reactive groups: 0

Topological Properties
Globularity: 0.302173	Sterimol/B1: 2.86189	Sterimol/B2: 3.85835	Sterimol/B3: 4.0015
Sterimol/B4: 9.1548	Sterimol/L: 12.6213

Surface and Volume Properties
Accessible surface: 529.591	Positive charged surface: 361.033	Negative charged surface: 168.559	Volume: 300.75
Hydrophobic surface: 520.697	Hydrophilic surface: 8.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02212577
NCID-ZINC00000179