MMsINC Database Search


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MMsINC code: MMs00179682

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(Nc1ccc(cc1)C1n2nc(cc2-c2c(N1)c(ccc2)C)C)C

InChI:

InChI=1/C20H20N4O/c1-12-5-4-6-17-18-11-13(2)23-24(18)20(22-19(12)17)15-7-9-16(10-8-15)21-14(3)25/h4-11,20,22H,1-3H3,(H,21,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.279 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.38735	SlogP: 4.19324	Reactive groups: 0

Topological Properties
Globularity: 0.0545519	Sterimol/B1: 2.19592	Sterimol/B2: 3.78879	Sterimol/B3: 3.86016
Sterimol/B4: 10.3852	Sterimol/L: 17.2989

Surface and Volume Properties
Accessible surface: 602.726	Positive charged surface: 366.44	Negative charged surface: 236.286	Volume: 328.625
Hydrophobic surface: 530.371	Hydrophilic surface: 72.355

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.