MMsINC Database Search


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MMsINC code: MMs00642745

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O=[N+]([O-])c1ccc(-n2ncc-3c2CC(c2c-3[nH]c3c2cccc3)(C)C)cc1

InChI:

InChI=1/C21H18N4O2/c1-21(2)11-18-16(20-19(21)15-5-3-4-6-17(15)23-20)12-22-24(18)13-7-9-14(10-8-13)25(26)27/h3-10,12,23H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.326 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -6.41636	SlogP: 4.76247	Reactive groups: 0

Topological Properties
Globularity: 0.0527115	Sterimol/B1: 1.98265	Sterimol/B2: 3.45889	Sterimol/B3: 5.00707
Sterimol/B4: 6.58942	Sterimol/L: 18.3346

Surface and Volume Properties
Accessible surface: 574.63	Positive charged surface: 298.777	Negative charged surface: 272.128	Volume: 335.375
Hydrophobic surface: 426.566	Hydrophilic surface: 148.064

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: 0

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Ions/Tautomers related molecules: no related molecules available.