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MMsINC code: MMs02120134

Type: Neutral
Formula: C₂₃H₂₄N₄O₃

SMILES:

O=C(c1ccccc1)c1cc(n(c1)C)CN1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C23H24N4O3/c1-24-16-19(23(28)18-5-3-2-4-6-18)15-22(24)17-25-11-13-26(14-12-25)20-7-9-21(10-8-20)27(29)30/h2-10,15-16H,11-14,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.148 kcal/mol

Physical Properties
Molecular Weight: 404.47 g/mol	logS: -4.48011	SlogP: 4.1121	Reactive groups: 0

Topological Properties
Globularity: 0.0838612	Sterimol/B1: 2.04184	Sterimol/B2: 3.6652	Sterimol/B3: 6.38286
Sterimol/B4: 6.80599	Sterimol/L: 20.4146

Surface and Volume Properties
Accessible surface: 677.251	Positive charged surface: 392.943	Negative charged surface: 284.308	Volume: 386.125
Hydrophobic surface: 526.25	Hydrophilic surface: 151.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02120135
KEYORGANICS-ZINC04054197