MMsINC Database Search


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MMsINC code: MMs01700134

Type: Neutral
Formula: C₁₈H₂₇N₃O₃

SMILES:

O=C(NC(CCC)C)c1cc([N+](=O)[O-])c(N2CCC(CC2)C)cc1

InChI:

InChI=1/C18H27N3O3/c1-4-5-14(3)19-18(22)15-6-7-16(17(12-15)21(23)24)20-10-8-13(2)9-11-20/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.258 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -4.88943	SlogP: 3.7495	Reactive groups: 0

Topological Properties
Globularity: 0.0610658	Sterimol/B1: 2.11028	Sterimol/B2: 3.1822	Sterimol/B3: 4.52959
Sterimol/B4: 8.2783	Sterimol/L: 17.5464

Surface and Volume Properties
Accessible surface: 611.044	Positive charged surface: 405.346	Negative charged surface: 205.698	Volume: 334.625
Hydrophobic surface: 441.305	Hydrophilic surface: 169.739

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