MMsINC Database Search


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MMsINC code: MMs00923815

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N(N=Cn2c1cc1c2cccc1)CC(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C20H18N4O2/c1-2-14-6-5-8-16(10-14)22-19(25)12-24-20(26)18-11-15-7-3-4-9-17(15)23(18)13-21-24/h3-11,13H,2,12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3483 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -5.38654	SlogP: 3.08957	Reactive groups: 0

Topological Properties
Globularity: 0.0537295	Sterimol/B1: 3.88223	Sterimol/B2: 3.99763	Sterimol/B3: 4.03203
Sterimol/B4: 4.94144	Sterimol/L: 20.1762

Surface and Volume Properties
Accessible surface: 622.047	Positive charged surface: 365.193	Negative charged surface: 251.154	Volume: 330.875
Hydrophobic surface: 473.634	Hydrophilic surface: 148.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.