MMsINC Database Search


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MMsINC code: MMs03642674

Type: Ionized
Formula: C₁₇H₂₁ClN₃+

SMILES:

Clc1ccc(cc1)C([NH+]1CCNCC1)c1ncccc1C

InChI:

InChI=1/C17H20ClN3/c1-13-3-2-8-20-16(13)17(21-11-9-19-10-12-21)14-4-6-15(18)7-5-14/h2-8,17,19H,9-12H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.146 kcal/mol

Physical Properties
Molecular Weight: 302.829 g/mol	logS: -2.70516	SlogP: 1.71642	Reactive groups: 0

Topological Properties
Globularity: 0.292368	Sterimol/B1: 2.29684	Sterimol/B2: 4.70028	Sterimol/B3: 5.8853
Sterimol/B4: 8.29154	Sterimol/L: 11.3002

Surface and Volume Properties
Accessible surface: 535.157	Positive charged surface: 358.397	Negative charged surface: 176.761	Volume: 304.5
Hydrophobic surface: 493.779	Hydrophilic surface: 41.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03642673
PUBCHEM-ZINC06257087