MMsINC Database Search


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MMsINC code: MMs00824418

Type: Neutral
Formula: C₁₇H₂₁ClN₂

SMILES:

Clc1cc2nc(N3CC(CC(C3)C)C)cc(c2cc1)C

InChI:

InChI=1/C17H21ClN2/c1-11-6-12(2)10-20(9-11)17-7-13(3)15-5-4-14(18)8-16(15)19-17/h4-5,7-8,11-12H,6,9-10H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3239 kcal/mol

Physical Properties
Molecular Weight: 288.822 g/mol	logS: -4.57799	SlogP: 4.67892	Reactive groups: 0

Topological Properties
Globularity: 0.0908468	Sterimol/B1: 2.28888	Sterimol/B2: 3.18309	Sterimol/B3: 4.43188
Sterimol/B4: 8.13356	Sterimol/L: 14.2168

Surface and Volume Properties
Accessible surface: 529.438	Positive charged surface: 323.165	Negative charged surface: 200.963	Volume: 288.75
Hydrophobic surface: 467.658	Hydrophilic surface: 61.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.