MMsINC Database Search


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MMsINC code: MMs01023960

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O(C)c1cc2c(nc(nc2N)Nc2cc(ccc2)C)cc1OC

InChI:

InChI=1/C17H18N4O2/c1-10-5-4-6-11(7-10)19-17-20-13-9-15(23-3)14(22-2)8-12(13)16(18)21-17/h4-9H,1-3H3,(H3,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3743 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -4.9633	SlogP: 3.28122	Reactive groups: 0

Topological Properties
Globularity: 0.0298247	Sterimol/B1: 2.33499	Sterimol/B2: 2.95128	Sterimol/B3: 3.967
Sterimol/B4: 6.54215	Sterimol/L: 15.8583

Surface and Volume Properties
Accessible surface: 557.974	Positive charged surface: 402.238	Negative charged surface: 150.625	Volume: 297.625
Hydrophobic surface: 429.56	Hydrophilic surface: 128.414

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.