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MMsINC code: MMs02201328

Type: Ionized
Formula: C₂₀H₁₇ClN₃O₂+

SMILES:

Clc1ccc(N2C(=O)c3c4c(cccc4c(NCC[NH3+])cc3)C2=O)cc1

InChI:

InChI=1/C20H16ClN3O2/c21-12-4-6-13(7-5-12)24-19(25)15-3-1-2-14-17(23-11-10-22)9-8-16(18(14)15)20(24)26/h1-9,23H,10-11,22H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.818 kcal/mol

Physical Properties
Molecular Weight: 366.828 g/mol	logS: -5.83419	SlogP: 2.9476	Reactive groups: 0

Topological Properties
Globularity: 0.0123419	Sterimol/B1: 2.3827	Sterimol/B2: 2.53211	Sterimol/B3: 2.98896
Sterimol/B4: 7.68418	Sterimol/L: 20.1102

Surface and Volume Properties
Accessible surface: 602.522	Positive charged surface: 345.238	Negative charged surface: 246.456	Volume: 335.875
Hydrophobic surface: 453.832	Hydrophilic surface: 148.69

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

MMs02201327
NANOSIN-ZINC02023550