MMsINC Database Search


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MMsINC code: MMs00994334

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C1CN(C(C)c2ccccc2)C(N)=C1c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C20H20N4O/c1-12-8-9-15-16(10-12)23-20(22-15)18-17(25)11-24(19(18)21)13(2)14-6-4-3-5-7-14/h3-10,13H,11,21H2,1-2H3,(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6344 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.88535	SlogP: 3.24002	Reactive groups: 1

Topological Properties
Globularity: 0.0751627	Sterimol/B1: 3.85979	Sterimol/B2: 4.05957	Sterimol/B3: 4.82151
Sterimol/B4: 5.20803	Sterimol/L: 17.7085

Surface and Volume Properties
Accessible surface: 587.918	Positive charged surface: 368.4	Negative charged surface: 219.518	Volume: 327.25
Hydrophobic surface: 448.781	Hydrophilic surface: 139.137

Pharmacophoric Properties
Hydrogen bond donors: 3	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.