MMsINC Database Search


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MMsINC code: MMs01866983

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)C

InChI:

InChI=1/C20H18N4O2/c1-12-7-8-13-11-16-18(23-24(2)19(16)21-17(13)9-12)22-20(25)14-5-4-6-15(10-14)26-3/h4-11H,1-3H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9132 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -6.19276	SlogP: 4.05002	Reactive groups: 0

Topological Properties
Globularity: 0.00425969	Sterimol/B1: 2.51203	Sterimol/B2: 2.51207	Sterimol/B3: 3.47325
Sterimol/B4: 7.47067	Sterimol/L: 20.3084

Surface and Volume Properties
Accessible surface: 624.27	Positive charged surface: 407.667	Negative charged surface: 205.997	Volume: 335.5
Hydrophobic surface: 539.759	Hydrophilic surface: 84.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.