MMsINC Database Search


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MMsINC code: MMs00775988

Type: Neutral
Formula: C₁₉H₂₈N₄O₃

SMILES:

O=C(N1CCN(CC1)c1cc(N2CCCC2)c([N+](=O)[O-])cc1)C(C)(C)C

InChI:

InChI=1/C19H28N4O3/c1-19(2,3)18(24)22-12-10-20(11-13-22)15-6-7-16(23(25)26)17(14-15)21-8-4-5-9-21/h6-7,14H,4-5,8-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=253.583 kcal/mol

Physical Properties
Molecular Weight: 360.458 g/mol	logS: -3.4104	SlogP: 2.8897	Reactive groups: 0

Topological Properties
Globularity: 0.0761701	Sterimol/B1: 3.3062	Sterimol/B2: 4.48314	Sterimol/B3: 4.71831
Sterimol/B4: 5.76402	Sterimol/L: 15.9877

Surface and Volume Properties
Accessible surface: 601.26	Positive charged surface: 411.209	Negative charged surface: 190.051	Volume: 351.25
Hydrophobic surface: 434.441	Hydrophilic surface: 166.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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.