MMsINC Database Search


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MMsINC code: MMs00265083

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C1CC(Cc2n(ncc12)-c1nc(cc(n1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H20N4O/c1-12-4-6-15(7-5-12)16-9-18-17(19(25)10-16)11-21-24(18)20-22-13(2)8-14(3)23-20/h4-8,11,16H,9-10H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.874 kcal/mol

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

Topological Properties
Globularity: 0.055211	Sterimol/B1: 3.32905	Sterimol/B2: 3.40176	Sterimol/B3: 4.04239
Sterimol/B4: 8.82147	Sterimol/L: 16.6498

Surface and Volume Properties
Accessible surface: 602.662	Positive charged surface: 380.726	Negative charged surface: 221.936	Volume: 329.5
Hydrophobic surface: 512.128	Hydrophilic surface: 90.534

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.