MMsINC Database Search


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MMsINC code: MMs00270887

Type: Neutral
Formula: C₁₇H₁₉ClN₄O₃

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1OCCC)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H19ClN4O3/c1-4-9-25-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)10-11-5-7-12(18)8-6-11/h5-8H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.0392 kcal/mol

Physical Properties
Molecular Weight: 362.817 g/mol	logS: -4.37162	SlogP: 3.2818	Reactive groups: 0

Topological Properties
Globularity: 0.103745	Sterimol/B1: 3.87633	Sterimol/B2: 4.21569	Sterimol/B3: 4.36337
Sterimol/B4: 9.76566	Sterimol/L: 15.1175

Surface and Volume Properties
Accessible surface: 608.848	Positive charged surface: 409.39	Negative charged surface: 199.458	Volume: 328.375
Hydrophobic surface: 491.518	Hydrophilic surface: 117.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.