MMsINC Database Search


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MMsINC code: MMs01191392

Type: Neutral
Formula: C₂₃H₃₁N₃O₃

SMILES:

O(CCN(C(=O)c1cc(ccc1)C)Cc1cc(NC(=O)CC)ccc1N(C)C)C

InChI:

InChI=1/C23H31N3O3/c1-6-22(27)24-20-10-11-21(25(3)4)19(15-20)16-26(12-13-29-5)23(28)18-9-7-8-17(2)14-18/h7-11,14-15H,6,12-13,16H2,1-5H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.947 kcal/mol

Physical Properties
Molecular Weight: 397.519 g/mol	logS: -4.14811	SlogP: 3.96472	Reactive groups: 0

Topological Properties
Globularity: 0.192104	Sterimol/B1: 3.82272	Sterimol/B2: 5.28325	Sterimol/B3: 5.80271
Sterimol/B4: 7.19743	Sterimol/L: 18.0195

Surface and Volume Properties
Accessible surface: 698.174	Positive charged surface: 542.675	Negative charged surface: 155.499	Volume: 408.5
Hydrophobic surface: 618.153	Hydrophilic surface: 80.021

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.