MMsINC Database Search


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MMsINC code: MMs00428793

Type: Ionized
Formula: C₁₈H₁₈ClN₂O+

SMILES:

Clc1cc(ccc1C)-c1oc(cc1)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C18H17ClN2O/c1-13-2-3-15(10-17(13)19)18-5-4-16(22-18)12-21-11-14-6-8-20-9-7-14/h2-10,21H,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9134 kcal/mol

Physical Properties
Molecular Weight: 313.808 g/mol	logS: -4.65226	SlogP: 4.09982	Reactive groups: 0

Topological Properties
Globularity: 0.0607357	Sterimol/B1: 2.94562	Sterimol/B2: 3.28106	Sterimol/B3: 4.0361
Sterimol/B4: 8.55939	Sterimol/L: 15.7158

Surface and Volume Properties
Accessible surface: 591.624	Positive charged surface: 366.181	Negative charged surface: 225.442	Volume: 308.875
Hydrophobic surface: 544.545	Hydrophilic surface: 47.079

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:

MMs00428792
ASINEX-ZINC04999760