MMsINC Database Search


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MMsINC code: MMs00782013

Type: Neutral
Formula: C₂₀H₂₃ClN₄O₃

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(CC1)c1cc(NC(C)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C20H23ClN4O3/c1-14(2)22-18-13-17(7-8-19(18)25(27)28)23-9-11-24(12-10-23)20(26)15-3-5-16(21)6-4-15/h3-8,13-14,22H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.798 kcal/mol

Physical Properties
Molecular Weight: 402.882 g/mol	logS: -5.27101	SlogP: 4.0309	Reactive groups: 0

Topological Properties
Globularity: 0.0802934	Sterimol/B1: 2.98797	Sterimol/B2: 3.12781	Sterimol/B3: 5.17352
Sterimol/B4: 7.78108	Sterimol/L: 16.6523

Surface and Volume Properties
Accessible surface: 655.255	Positive charged surface: 354.36	Negative charged surface: 300.895	Volume: 367.375
Hydrophobic surface: 492.254	Hydrophilic surface: 163.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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.