MMsINC Database Search


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MMsINC code: MMs01163590

Type: Neutral
Formula: C₂₂H₃₂N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(C(C)C)C(=O)NCc1ccccc1)C

InChI:

InChI=1/C22H32N4O3/c1-18(2)26(22(28)23-15-19-9-6-5-7-10-19)17-21(27)25(13-14-29-4)16-20-11-8-12-24(20)3/h5-12,18H,13-17H2,1-4H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1017 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -2.38793	SlogP: 3.5123	Reactive groups: 0

Topological Properties
Globularity: 0.0876529	Sterimol/B1: 2.15656	Sterimol/B2: 3.71643	Sterimol/B3: 5.38559
Sterimol/B4: 8.82836	Sterimol/L: 17.8274

Surface and Volume Properties
Accessible surface: 711.061	Positive charged surface: 503.935	Negative charged surface: 207.126	Volume: 411.875
Hydrophobic surface: 604.336	Hydrophilic surface: 106.725

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.