MMsINC Database Search


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MMsINC code: MMs00186263

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₄

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2cc([N+](=O)[O-])c(OC)cc2)ccc1

InChI:

InChI=1/C18H18ClN3O4/c1-26-17-6-5-13(11-16(17)22(24)25)18(23)21-9-7-20(8-10-21)15-4-2-3-14(19)12-15/h2-6,11-12H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.041 kcal/mol

Physical Properties
Molecular Weight: 375.812 g/mol	logS: -4.87051	SlogP: 3.2192	Reactive groups: 0

Topological Properties
Globularity: 0.0967425	Sterimol/B1: 2.74928	Sterimol/B2: 4.06877	Sterimol/B3: 6.25216
Sterimol/B4: 6.91867	Sterimol/L: 16.8414

Surface and Volume Properties
Accessible surface: 599.118	Positive charged surface: 334.864	Negative charged surface: 264.254	Volume: 328.25
Hydrophobic surface: 474.701	Hydrophilic surface: 124.417

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.