MMsINC Database Search


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MMsINC code: MMs01142369

Type: Neutral
Formula: C₂₃H₃₄N₄O₃

SMILES:

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

InChI:

InChI=1/C23H34N4O3/c1-5-6-14-27(23(29)24-20-11-9-19(2)10-12-20)18-22(28)26(15-16-30-4)17-21-8-7-13-25(21)3/h7-13H,5-6,14-18H2,1-4H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4202 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -3.30759	SlogP: 4.26832	Reactive groups: 0

Topological Properties
Globularity: 0.096341	Sterimol/B1: 2.36413	Sterimol/B2: 3.99979	Sterimol/B3: 4.01274
Sterimol/B4: 13.1855	Sterimol/L: 18.032

Surface and Volume Properties
Accessible surface: 759.423	Positive charged surface: 555.167	Negative charged surface: 204.256	Volume: 430.5
Hydrophobic surface: 673.017	Hydrophilic surface: 86.406

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.