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MMsINC code: MMs02390974

Type: Neutral
Formula: C₁₉H₃₃N₄O₄+

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CCCCCCCCCC[N+](C)(C)C

InChI:

InChI=1/C19H32N4O4/c1-23(2,3)15-11-9-7-5-4-6-8-10-12-18(24)21-20-16-17-13-14-19(27-17)22(25)26/h13-14,16H,4-12,15H2,1-3H3/p+1/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.572 kcal/mol

Physical Properties
Molecular Weight: 381.497 g/mol	logS: -5.45415	SlogP: 3.855	Reactive groups: 0

Topological Properties
Globularity: 0.010839	Sterimol/B1: 2.37509	Sterimol/B2: 3.00894	Sterimol/B3: 4.77404
Sterimol/B4: 6.09069	Sterimol/L: 27.0606

Surface and Volume Properties
Accessible surface: 763.164	Positive charged surface: 561.172	Negative charged surface: 201.991	Volume: 386.125
Hydrophobic surface: 507.16	Hydrophilic surface: 256.004

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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Ions/Tautomers related molecules: no related molecules available.