MMsINC Database Search


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MMsINC code: MMs03211287

Type: Ionized
Formula: C₁₅H₂₃ClN₃+

SMILES:

Clc1cc2nc(n(c2cc1)CCC[NH+](CC)CC)C

InChI:

InChI=1/C15H22ClN3/c1-4-18(5-2)9-6-10-19-12(3)17-14-11-13(16)7-8-15(14)19/h7-8,11H,4-6,9-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4369 kcal/mol

Physical Properties
Molecular Weight: 280.823 g/mol	logS: -3.15486	SlogP: 2.57932	Reactive groups: 0

Topological Properties
Globularity: 0.110447	Sterimol/B1: 2.48468	Sterimol/B2: 3.07164	Sterimol/B3: 4.42948
Sterimol/B4: 7.99547	Sterimol/L: 14.6983

Surface and Volume Properties
Accessible surface: 551.022	Positive charged surface: 347.809	Negative charged surface: 203.213	Volume: 291.25
Hydrophobic surface: 468.345	Hydrophilic surface: 82.677

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:

MMs03211286
PUBCHEM-ZINC05139302