MMsINC Database Search


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MMsINC code: MMs01012402

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1N(N=C(n2c1cc1cc(ccc12)C)C)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C22H22N4O2/c1-14-9-10-19-18(11-14)12-20-22(28)25(24-16(3)26(19)20)13-21(27)23-15(2)17-7-5-4-6-8-17/h4-12,15H,13H2,1-3H3,(H,23,27)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.565 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.25365	SlogP: 3.55992	Reactive groups: 0

Topological Properties
Globularity: 0.0442715	Sterimol/B1: 3.11506	Sterimol/B2: 3.46677	Sterimol/B3: 4.51599
Sterimol/B4: 5.91244	Sterimol/L: 21.0322

Surface and Volume Properties
Accessible surface: 665.561	Positive charged surface: 382.59	Negative charged surface: 276.981	Volume: 366.125
Hydrophobic surface: 547.785	Hydrophilic surface: 117.776

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

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.