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MMsINC code: MMs03767945

Type: Neutral
Formula: C₁₇H₂₂ClN₃O

SMILES:

Clc1cc2c3N(CC(N(CC=C(C)C)C2C)C)C(=O)Nc3c1

InChI:

InChI=1/C17H22ClN3O/c1-10(2)5-6-20-11(3)9-21-16-14(12(20)4)7-13(18)8-15(16)19-17(21)22/h5,7-8,11-12H,6,9H2,1-4H3,(H,19,22)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.158 kcal/mol

Physical Properties
Molecular Weight: 319.836 g/mol	logS: -4.06659	SlogP: 4.5187	Reactive groups: 0

Topological Properties
Globularity: 0.124437	Sterimol/B1: 2.35349	Sterimol/B2: 3.25937	Sterimol/B3: 4.1632
Sterimol/B4: 10.0675	Sterimol/L: 13.6305

Surface and Volume Properties
Accessible surface: 530.858	Positive charged surface: 310.058	Negative charged surface: 220.8	Volume: 306
Hydrophobic surface: 407.509	Hydrophilic surface: 123.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03767946
PUBCHEM-ZINC06495317