MMsINC Database Search


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MMsINC code: MMs01563364

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O=C(Nc1ccc(N2CCCCC2)cc1)c1cc([N+](=O)[O-])c(NC)cc1

InChI:

InChI=1/C19H22N4O3/c1-20-17-10-5-14(13-18(17)23(25)26)19(24)21-15-6-8-16(9-7-15)22-11-3-2-4-12-22/h5-10,13,20H,2-4,11-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.138 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -4.62312	SlogP: 3.8791	Reactive groups: 0

Topological Properties
Globularity: 0.0236366	Sterimol/B1: 2.28358	Sterimol/B2: 2.75849	Sterimol/B3: 3.99949
Sterimol/B4: 6.37309	Sterimol/L: 20.3213

Surface and Volume Properties
Accessible surface: 617.75	Positive charged surface: 396.303	Negative charged surface: 221.448	Volume: 333.875
Hydrophobic surface: 478.85	Hydrophilic surface: 138.9

Pharmacophoric Properties
Hydrogen bond donors: 2	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.