MMsINC Database Search


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MMsINC code: MMs00244986

Type: Neutral
Formula: C₁₇H₁₉ClN₄O

SMILES:

Clc1cc(ccc1)CNC(=O)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C17H19ClN4O/c18-15-6-1-4-13(10-15)11-21-16(23)14-5-2-9-22(12-14)17-19-7-3-8-20-17/h1,3-4,6-8,10,14H,2,5,9,11-12H2,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7368 kcal/mol

Physical Properties
Molecular Weight: 330.819 g/mol	logS: -3.80051	SlogP: 2.9292	Reactive groups: 0

Topological Properties
Globularity: 0.0691829	Sterimol/B1: 2.80029	Sterimol/B2: 4.02996	Sterimol/B3: 5.22449
Sterimol/B4: 7.30852	Sterimol/L: 15.7782

Surface and Volume Properties
Accessible surface: 594.447	Positive charged surface: 390.708	Negative charged surface: 203.739	Volume: 311.625
Hydrophobic surface: 520.86	Hydrophilic surface: 73.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.