MMsINC Database Search


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MMsINC code: MMs00545958

Type: Neutral
Formula: C₁₆H₂₂N₄O₃

SMILES:

O=C(N1CCN(CC1)c1cc(NC2CC2)c([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C16H22N4O3/c1-2-16(21)19-9-7-18(8-10-19)13-5-6-15(20(22)23)14(11-13)17-12-3-4-12/h5-6,11-12,17H,2-4,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.4 kcal/mol

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -2.87591	SlogP: 2.2277	Reactive groups: 0

Topological Properties
Globularity: 0.0565632	Sterimol/B1: 2.6127	Sterimol/B2: 4.23089	Sterimol/B3: 4.91913
Sterimol/B4: 6.37261	Sterimol/L: 15.934

Surface and Volume Properties
Accessible surface: 571.753	Positive charged surface: 369.878	Negative charged surface: 201.875	Volume: 306.375
Hydrophobic surface: 383.249	Hydrophilic surface: 188.504

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.