MMsINC Database Search


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MMsINC code: MMs01633175

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(N2CC(N(CC2)c2cc(ccc2)C)C)cc1

InChI:

InChI=1/C19H22N4O3/c1-13-4-3-5-16(10-13)22-9-8-21(12-14(22)2)17-7-6-15(19(20)24)11-18(17)23(25)26/h3-7,10-11,14H,8-9,12H2,1-2H3,(H2,20,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.957 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -5.02636	SlogP: 2.71722	Reactive groups: 0

Topological Properties
Globularity: 0.0633239	Sterimol/B1: 3.6303	Sterimol/B2: 3.85161	Sterimol/B3: 4.49013
Sterimol/B4: 6.18308	Sterimol/L: 17.8845

Surface and Volume Properties
Accessible surface: 587.82	Positive charged surface: 356.553	Negative charged surface: 231.266	Volume: 335.5
Hydrophobic surface: 386.854	Hydrophilic surface: 200.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.