MMsINC Database Search


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MMsINC code: MMs00265992

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C1CC(Cc2n(ncc12)-c1nc(cc(n1)C)C)c1ccccc1C

InChI:

InChI=1/C20H20N4O/c1-12-6-4-5-7-16(12)15-9-18-17(19(25)10-15)11-21-24(18)20-22-13(2)8-14(3)23-20/h4-8,11,15H,9-10H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5324 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.37164	SlogP: 3.50023	Reactive groups: 0

Topological Properties
Globularity: 0.110457	Sterimol/B1: 2.1649	Sterimol/B2: 4.98265	Sterimol/B3: 6.52041
Sterimol/B4: 6.69459	Sterimol/L: 15.0555

Surface and Volume Properties
Accessible surface: 586.721	Positive charged surface: 367.972	Negative charged surface: 218.748	Volume: 327
Hydrophobic surface: 499.83	Hydrophilic surface: 86.891

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.