MMsINC Database Search


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MMsINC code: MMs01214309

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(Nc1c(ncnc1N(C)C)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H20N4O/c1-14-9-11-16(12-10-14)20(25)23-18-17(15-7-5-4-6-8-15)21-13-22-19(18)24(2)3/h4-13H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.06 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.3655	SlogP: 3.77032	Reactive groups: 0

Topological Properties
Globularity: 0.0967913	Sterimol/B1: 3.33791	Sterimol/B2: 3.91598	Sterimol/B3: 5.9447
Sterimol/B4: 7.42045	Sterimol/L: 15.0735

Surface and Volume Properties
Accessible surface: 587.893	Positive charged surface: 397.743	Negative charged surface: 187.302	Volume: 331.5
Hydrophobic surface: 512.303	Hydrophilic surface: 75.59

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.