MMsINC Database Search


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MMsINC code: MMs03852576

Type: Ionized
Formula: C₁₉H₂₃ClN₃O+

SMILES:

Clc1ccccc1CNC(=O)C1CC[NH+](CC1)Cc1ncccc1

InChI:

InChI=1/C19H22ClN3O/c20-18-7-2-1-5-16(18)13-22-19(24)15-8-11-23(12-9-15)14-17-6-3-4-10-21-17/h1-7,10,15H,8-9,11-14H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2591 kcal/mol

Physical Properties
Molecular Weight: 344.866 g/mol	logS: -3.11034	SlogP: 2.3791	Reactive groups: 0

Topological Properties
Globularity: 0.0645846	Sterimol/B1: 2.73054	Sterimol/B2: 4.53764	Sterimol/B3: 4.8486
Sterimol/B4: 5.30136	Sterimol/L: 18.2704

Surface and Volume Properties
Accessible surface: 618.629	Positive charged surface: 405.454	Negative charged surface: 213.175	Volume: 343.375
Hydrophobic surface: 553.878	Hydrophilic surface: 64.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03852575
PUBCHEM-ZINC06756779