MMsINC Database Search


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MMsINC code: MMs01634498

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

o1c2c(ncnc2N2CCN(CC2)c2ccccc2O)c2c1cccc2

InChI:

InChI=1/C20H18N4O2/c25-16-7-3-2-6-15(16)23-9-11-24(12-10-23)20-19-18(21-13-22-20)14-5-1-4-8-17(14)26-19/h1-8,13,25H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.15 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -5.29586	SlogP: 3.4082	Reactive groups: 0

Topological Properties
Globularity: 0.0525525	Sterimol/B1: 3.60526	Sterimol/B2: 3.8053	Sterimol/B3: 4.02148
Sterimol/B4: 7.04724	Sterimol/L: 18.157

Surface and Volume Properties
Accessible surface: 592.53	Positive charged surface: 403.252	Negative charged surface: 183.434	Volume: 326
Hydrophobic surface: 455.979	Hydrophilic surface: 136.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.