MMsINC Database Search


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MMsINC code: MMs01164219

Type: Neutral
Formula: C₂₄H₃₅N₃O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(C(=O)c1ccc(cc1)CC)CC(C)C)C

InChI:

InChI=1/C24H35N3O3/c1-6-20-9-11-21(12-10-20)24(29)27(16-19(2)3)18-23(28)26(14-15-30-5)17-22-8-7-13-25(22)4/h7-13,19H,6,14-18H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.441 kcal/mol

Physical Properties
Molecular Weight: 413.562 g/mol	logS: -3.61218	SlogP: 3.98647	Reactive groups: 0

Topological Properties
Globularity: 0.1287	Sterimol/B1: 4.09289	Sterimol/B2: 5.1273	Sterimol/B3: 5.36981
Sterimol/B4: 7.46764	Sterimol/L: 17.9755

Surface and Volume Properties
Accessible surface: 725.581	Positive charged surface: 520.513	Negative charged surface: 205.068	Volume: 431.5
Hydrophobic surface: 605.49	Hydrophilic surface: 120.091

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.