MMsINC Database Search


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MMsINC code: MMs01171822

Type: Neutral
Formula: C₂₂H₃₂N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(C(C)C)C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C22H32N4O3/c1-17(2)26(22(28)23-19-10-8-18(3)9-11-19)16-21(27)25(13-14-29-5)15-20-7-6-12-24(20)4/h6-12,17H,13-16H2,1-5H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7894 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -2.91781	SlogP: 3.87662	Reactive groups: 0

Topological Properties
Globularity: 0.120043	Sterimol/B1: 3.29503	Sterimol/B2: 5.86152	Sterimol/B3: 5.87081
Sterimol/B4: 6.62494	Sterimol/L: 18.8321

Surface and Volume Properties
Accessible surface: 705.49	Positive charged surface: 499.649	Negative charged surface: 205.842	Volume: 408.5
Hydrophobic surface: 606.625	Hydrophilic surface: 98.865

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.