MMsINC Database Search


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MMsINC code: MMs00962162

Type: Neutral
Formula: C₁₈H₁₉ClN₄O₂

SMILES:

Clc1ccc(cc1)CN1CCN(CC(=O)NCc2cccnc2)C1=O

InChI:

InChI=1/C18H19ClN4O2/c19-16-5-3-14(4-6-16)12-22-8-9-23(18(22)25)13-17(24)21-11-15-2-1-7-20-10-15/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)=51.4554 kcal/mol

Physical Properties
Molecular Weight: 358.829 g/mol	logS: -2.72571	SlogP: 2.8218	Reactive groups: 0

Topological Properties
Globularity: 0.0447168	Sterimol/B1: 3.13636	Sterimol/B2: 4.40912	Sterimol/B3: 4.58457
Sterimol/B4: 4.83362	Sterimol/L: 20.0042

Surface and Volume Properties
Accessible surface: 628.678	Positive charged surface: 408.997	Negative charged surface: 219.68	Volume: 334.125
Hydrophobic surface: 526.852	Hydrophilic surface: 101.826

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.