MMsINC Database Search


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MMsINC code: MMs03790443

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C1N(N=C(CC1)C(=O)N1CCN(CC1)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C22H24N4O2/c1-17-6-5-9-19(16-17)26-21(27)11-10-20(23-26)22(28)25-14-12-24(13-15-25)18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.291 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -4.34279	SlogP: 2.82662	Reactive groups: 0

Topological Properties
Globularity: 0.118105	Sterimol/B1: 2.42764	Sterimol/B2: 3.53489	Sterimol/B3: 5.56235
Sterimol/B4: 8.85098	Sterimol/L: 16.9903

Surface and Volume Properties
Accessible surface: 651.997	Positive charged surface: 421.637	Negative charged surface: 230.36	Volume: 370.25
Hydrophobic surface: 572.524	Hydrophilic surface: 79.473

Pharmacophoric Properties
Hydrogen bond donors: 0	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.