MMsINC Database Search


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MMsINC code: MMs00890698

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)Nc1cc(cc(c1)C)C)C=CC=C2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2513 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.73193	SlogP: 3.82274	Reactive groups: 0

Topological Properties
Globularity: 0.018708	Sterimol/B1: 2.30527	Sterimol/B2: 2.54449	Sterimol/B3: 4.07208
Sterimol/B4: 7.17509	Sterimol/L: 18.4522

Surface and Volume Properties
Accessible surface: 602.991	Positive charged surface: 341.317	Negative charged surface: 261.674	Volume: 328.25
Hydrophobic surface: 514.052	Hydrophilic surface: 88.939

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.