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MMsINC code: MMs00977136

Type: Ionized
Formula: C₂₀H₂₃ClN₃O₂+

SMILES:

Clc1ccc(NC2N(CC[NH+]3CCOCC3)C(=O)c3c2cccc3)cc1

InChI:

InChI=1/C20H22ClN3O2/c21-15-5-7-16(8-6-15)22-19-17-3-1-2-4-18(17)20(25)24(19)10-9-23-11-13-26-14-12-23/h1-8,19,22H,9-14H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3536 kcal/mol

Physical Properties
Molecular Weight: 372.876 g/mol	logS: -3.91822	SlogP: 1.9171	Reactive groups: 0

Topological Properties
Globularity: 0.0979703	Sterimol/B1: 2.73535	Sterimol/B2: 4.21059	Sterimol/B3: 4.28064
Sterimol/B4: 8.3941	Sterimol/L: 15.2486

Surface and Volume Properties
Accessible surface: 619.744	Positive charged surface: 385.647	Negative charged surface: 234.097	Volume: 358.625
Hydrophobic surface: 536.243	Hydrophilic surface: 83.501

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

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Parent related molecule:

MMs00977135
CHEMDIV-ZINC04991903