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MMsINC code: MMs01563496

Type: Neutral
Formula: C₁₈H₂₇N₃O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.735 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -4.57598	SlogP: 3.7495	Reactive groups: 0

Topological Properties
Globularity: 0.0645251	Sterimol/B1: 2.73807	Sterimol/B2: 3.13694	Sterimol/B3: 4.95528
Sterimol/B4: 7.07944	Sterimol/L: 17.0644

Surface and Volume Properties
Accessible surface: 597.831	Positive charged surface: 401.251	Negative charged surface: 196.58	Volume: 333.875
Hydrophobic surface: 440.486	Hydrophilic surface: 157.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.