MMsINC Database Search


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MMsINC code: MMs00768965

Type: Ionized
Formula: C₁₅H₂₁ClN₃+

SMILES:

Clc1cc2nc(n(c2cc1)CC[NH+]1CCCCC1)C

InChI:

InChI=1/C15H20ClN3/c1-12-17-14-11-13(16)5-6-15(14)19(12)10-9-18-7-3-2-4-8-18/h5-6,11H,2-4,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1502 kcal/mol

Physical Properties
Molecular Weight: 278.807 g/mol	logS: -3.05282	SlogP: 2.33332	Reactive groups: 0

Topological Properties
Globularity: 0.064388	Sterimol/B1: 2.25462	Sterimol/B2: 3.17656	Sterimol/B3: 3.59505
Sterimol/B4: 7.99711	Sterimol/L: 15.8826

Surface and Volume Properties
Accessible surface: 523.88	Positive charged surface: 339.145	Negative charged surface: 184.735	Volume: 281.625
Hydrophobic surface: 477.644	Hydrophilic surface: 46.236

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

search links for this molecule:

Parent related molecule:

MMs00768963
CHEMBRIDGE-ZINC04385286