MMsINC Database Search


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MMsINC code: MMs00414981

Type: Neutral
Formula: C₁₉H₂₃ClN₄O

SMILES:

Clc1ccc(cc1NC(=O)C1CCN(CC1)c1nc(cc(n1)C)C)C

InChI:

InChI=1/C19H23ClN4O/c1-12-4-5-16(20)17(10-12)23-18(25)15-6-8-24(9-7-15)19-21-13(2)11-14(3)22-19/h4-5,10-11,15H,6-9H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0293 kcal/mol

Physical Properties
Molecular Weight: 358.873 g/mol	logS: -4.95717	SlogP: 3.91036	Reactive groups: 0

Topological Properties
Globularity: 0.0246706	Sterimol/B1: 2.69377	Sterimol/B2: 2.7273	Sterimol/B3: 3.69179
Sterimol/B4: 7.02067	Sterimol/L: 18.1828

Surface and Volume Properties
Accessible surface: 638.701	Positive charged surface: 414.567	Negative charged surface: 224.134	Volume: 345.125
Hydrophobic surface: 579.507	Hydrophilic surface: 59.194

Pharmacophoric Properties
Hydrogen bond donors: 1	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.