MMsINC Database Search


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MMsINC code: MMs01182456

Type: Ionized
Formula: C₁₄H₁₉ClN₃O+

SMILES:

Clc1cc(ccc1)Cn1ccnc1C[NH2+]CCOC

InChI:

InChI=1/C14H18ClN3O/c1-19-8-6-16-10-14-17-5-7-18(14)11-12-3-2-4-13(15)9-12/h2-5,7,9,16H,6,8,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0154 kcal/mol

Physical Properties
Molecular Weight: 280.779 g/mol	logS: -2.07587	SlogP: 1.8274	Reactive groups: 0

Topological Properties
Globularity: 0.163295	Sterimol/B1: 2.64157	Sterimol/B2: 5.29127	Sterimol/B3: 5.32949
Sterimol/B4: 6.65157	Sterimol/L: 12.8954

Surface and Volume Properties
Accessible surface: 541.952	Positive charged surface: 386.608	Negative charged surface: 155.344	Volume: 277.75
Hydrophobic surface: 478.969	Hydrophilic surface: 62.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01182455
COMGENEX-ZINC06687885