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MMsINC code: MMs00785882

Type: Ionized
Formula: C₁₈H₂₀ClN₄O₃+

SMILES:

Clc1cc(NC(=O)c2cc([N+](=O)[O-])c(N3CC[NH2+]CC3)cc2)c(cc1)C

InChI:

InChI=1/C18H19ClN4O3/c1-12-2-4-14(19)11-15(12)21-18(24)13-3-5-16(17(10-13)23(25)26)22-8-6-20-7-9-22/h2-5,10-11,20H,6-9H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.979 kcal/mol

Physical Properties
Molecular Weight: 375.836 g/mol	logS: -4.85866	SlogP: 2.19232	Reactive groups: 0

Topological Properties
Globularity: 0.0472067	Sterimol/B1: 2.25165	Sterimol/B2: 3.02429	Sterimol/B3: 4.38081
Sterimol/B4: 7.10907	Sterimol/L: 18.3002

Surface and Volume Properties
Accessible surface: 608.586	Positive charged surface: 352.828	Negative charged surface: 255.757	Volume: 342.25
Hydrophobic surface: 450.077	Hydrophilic surface: 158.509

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

MMs00785881
CHEMBRIDGE-ZINC04757943