MMsINC Database Search


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MMsINC code: MMs00781276

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C1N(N=C(C)C1Cc1ccc(cc1)C(C)C)c1nc(cc(n1)C)C

InChI:

InChI=1/C20H24N4O/c1-12(2)17-8-6-16(7-9-17)11-18-15(5)23-24(19(18)25)20-21-13(3)10-14(4)22-20/h6-10,12,18H,11H2,1-5H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1507 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -5.39681	SlogP: 3.79821	Reactive groups: 0

Topological Properties
Globularity: 0.0429208	Sterimol/B1: 2.14912	Sterimol/B2: 3.15628	Sterimol/B3: 3.46126
Sterimol/B4: 10.3261	Sterimol/L: 17.1437

Surface and Volume Properties
Accessible surface: 636.925	Positive charged surface: 427.234	Negative charged surface: 209.69	Volume: 344
Hydrophobic surface: 539.235	Hydrophilic surface: 97.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.