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MMsINC code: MMs03572496

Type: Ionized
Formula: C₁₆H₂₀ClN₄O+

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1C[NH+]1CC(CCC1)C(=O)N

InChI:

InChI=1/C16H19ClN4O/c17-14-5-3-11(4-6-14)15-13(8-19-20-15)10-21-7-1-2-12(9-21)16(18)22/h3-6,8,12H,1-2,7,9-10H2,(H2,18,22)(H,19,20)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5039 kcal/mol

Physical Properties
Molecular Weight: 319.816 g/mol	logS: -3.38487	SlogP: 1.2767	Reactive groups: 0

Topological Properties
Globularity: 0.233336	Sterimol/B1: 3.07846	Sterimol/B2: 4.91892	Sterimol/B3: 5.8165
Sterimol/B4: 6.81796	Sterimol/L: 12.8901

Surface and Volume Properties
Accessible surface: 539.153	Positive charged surface: 345.653	Negative charged surface: 193.5	Volume: 303.375
Hydrophobic surface: 367.57	Hydrophilic surface: 171.583

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03572495
PUBCHEM-ZINC06161213