MMsINC Database Search


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MMsINC code: MMs00367618

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O(C(=O)C=1C(n2c3c(nc2NC=1C)cccc3)c1ccncc1)C(C)C

InChI:

InChI=1/C20H20N4O2/c1-12(2)26-19(25)17-13(3)22-20-23-15-6-4-5-7-16(15)24(20)18(17)14-8-10-21-11-9-14/h4-12,18H,1-3H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1088 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.4063	SlogP: 3.7673	Reactive groups: 0

Topological Properties
Globularity: 0.131563	Sterimol/B1: 2.19691	Sterimol/B2: 4.0536	Sterimol/B3: 5.06605
Sterimol/B4: 9.10443	Sterimol/L: 15.9998

Surface and Volume Properties
Accessible surface: 574.447	Positive charged surface: 371.298	Negative charged surface: 203.149	Volume: 338
Hydrophobic surface: 436.726	Hydrophilic surface: 137.721

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