MMsINC Database Search


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MMsINC code: MMs01020365

Type: Neutral
Formula: C₁₇H₁₉ClN₄O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1cnc(nc1)N1CCCC1

InChI:

InChI=1/C17H19ClN4O/c18-15-5-3-13(4-6-15)7-8-19-16(23)14-11-20-17(21-12-14)22-9-1-2-10-22/h3-6,11-12H,1-2,7-10H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.331 kcal/mol

Physical Properties
Molecular Weight: 330.819 g/mol	logS: -4.07906	SlogP: 2.70267	Reactive groups: 0

Topological Properties
Globularity: 0.0377341	Sterimol/B1: 2.59175	Sterimol/B2: 3.10395	Sterimol/B3: 4.83846
Sterimol/B4: 5.17738	Sterimol/L: 20.6492

Surface and Volume Properties
Accessible surface: 601.271	Positive charged surface: 400.774	Negative charged surface: 200.497	Volume: 311.25
Hydrophobic surface: 517.824	Hydrophilic surface: 83.447

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.