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MMsINC code: MMs03402198

Type: Neutral
Formula: C₁₆H₂₅ClN₅O₂+

SMILES:

Cl\C(=C\C[n+]1c2c([nH]c1NCCCCCC)N(C)C(=O)NC2=O)\C

InChI:

InChI=1/C16H24ClN5O2/c1-4-5-6-7-9-18-15-19-13-12(22(15)10-8-11(2)17)14(23)20-16(24)21(13)3/h8H,4-7,9-10H2,1-3H3,(H2,18,19,20,23,24)/p+1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.04164 kcal/mol

Physical Properties
Molecular Weight: 354.862 g/mol	logS: -4.58678	SlogP: 3.1119	Reactive groups: 0

Topological Properties
Globularity: 0.032373	Sterimol/B1: 2.79348	Sterimol/B2: 4.3195	Sterimol/B3: 5.04126
Sterimol/B4: 7.44176	Sterimol/L: 17.7206

Surface and Volume Properties
Accessible surface: 621.692	Positive charged surface: 434.54	Negative charged surface: 187.152	Volume: 336.25
Hydrophobic surface: 438.594	Hydrophilic surface: 183.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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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Ions/Tautomers related molecules: no related molecules available.