MMsINC Database Search


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MMsINC code: MMs00515431

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CC(=O)Nc1cccnc1

InChI:

InChI=1/C22H18N4O2/c1-15-8-10-16(11-9-15)21-18-6-2-3-7-19(18)22(28)26(25-21)14-20(27)24-17-5-4-12-23-13-17/h2-13H,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.885 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -5.06557	SlogP: 3.23692	Reactive groups: 0

Topological Properties
Globularity: 0.0767158	Sterimol/B1: 2.43754	Sterimol/B2: 3.92988	Sterimol/B3: 4.03252
Sterimol/B4: 10.4895	Sterimol/L: 16.8293

Surface and Volume Properties
Accessible surface: 643.705	Positive charged surface: 403.475	Negative charged surface: 240.23	Volume: 355
Hydrophobic surface: 540.134	Hydrophilic surface: 103.571

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.