MMsINC Database Search


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MMsINC code: MMs00962158

Type: Neutral
Formula: C₁₈H₁₉ClN₄O₂

SMILES:

Clc1cc(ccc1)CN1CCN(CC(=O)NCc2ncccc2)C1=O

InChI:

InChI=1/C18H19ClN4O2/c19-15-5-3-4-14(10-15)12-22-8-9-23(18(22)25)13-17(24)21-11-16-6-1-2-7-20-16/h1-7,10H,8-9,11-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5793 kcal/mol

Physical Properties
Molecular Weight: 358.829 g/mol	logS: -2.87863	SlogP: 2.8218	Reactive groups: 0

Topological Properties
Globularity: 0.0405549	Sterimol/B1: 2.74659	Sterimol/B2: 4.18376	Sterimol/B3: 4.48268
Sterimol/B4: 5.09851	Sterimol/L: 20.1973

Surface and Volume Properties
Accessible surface: 634.475	Positive charged surface: 403.487	Negative charged surface: 230.988	Volume: 334.375
Hydrophobic surface: 532.218	Hydrophilic surface: 102.257

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.