MMsINC Database Search


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MMsINC code: MMs01071511

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O=C1N(N(c2ncccc12)CC(=O)Nc1ccccc1)c1cc(ccc1)CC

InChI:

InChI=1/C22H20N4O2/c1-2-16-8-6-11-18(14-16)26-22(28)19-12-7-13-23-21(19)25(26)15-20(27)24-17-9-4-3-5-10-17/h3-14H,2,15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.426 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.2388	SlogP: 3.66447	Reactive groups: 0

Topological Properties
Globularity: 0.180432	Sterimol/B1: 2.61198	Sterimol/B2: 3.5988	Sterimol/B3: 6.0859
Sterimol/B4: 10.1552	Sterimol/L: 14.8406

Surface and Volume Properties
Accessible surface: 643.843	Positive charged surface: 401.062	Negative charged surface: 242.781	Volume: 359.5
Hydrophobic surface: 533.187	Hydrophilic surface: 110.656

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.