MMsINC Database Search


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MMsINC code: MMs00778913

Type: Neutral
Formula: C₁₆H₂₄N₄O₃

SMILES:

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

InChI:

InChI=1/C16H24N4O3/c1-4-17-14-11-13(5-6-15(14)20(22)23)18-7-9-19(10-8-18)16(21)12(2)3/h5-6,11-12,17H,4,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.893 kcal/mol

Physical Properties
Molecular Weight: 320.393 g/mol	logS: -2.85251	SlogP: 2.3312	Reactive groups: 0

Topological Properties
Globularity: 0.0453341	Sterimol/B1: 2.5684	Sterimol/B2: 3.40264	Sterimol/B3: 3.84182
Sterimol/B4: 7.56238	Sterimol/L: 16.5575

Surface and Volume Properties
Accessible surface: 573.706	Positive charged surface: 375.955	Negative charged surface: 197.752	Volume: 309.125
Hydrophobic surface: 384.165	Hydrophilic surface: 189.541

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.