MMsINC Database Search


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MMsINC code: MMs03501888

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O=C1c2ccc(nc2N(C=C1C(=O)Nc1c2c(ncc1)cccc2)CC)C

InChI:

InChI=1/C21H18N4O2/c1-3-25-12-16(19(26)15-9-8-13(2)23-20(15)25)21(27)24-18-10-11-22-17-7-5-4-6-14(17)18/h4-12H,3H2,1-2H3,(H,22,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8325 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.32689	SlogP: 3.48342	Reactive groups: 1

Topological Properties
Globularity: 0.0332847	Sterimol/B1: 1.99777	Sterimol/B2: 2.2649	Sterimol/B3: 4.63389
Sterimol/B4: 7.65777	Sterimol/L: 17.6211

Surface and Volume Properties
Accessible surface: 594.794	Positive charged surface: 378.127	Negative charged surface: 212.084	Volume: 339.375
Hydrophobic surface: 480.155	Hydrophilic surface: 114.639

Pharmacophoric Properties
Hydrogen bond donors: 1	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.