MMsINC Database Search


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MMsINC code: MMs01106623

Type: Neutral
Formula: C₂₄H₃₁N₃O₃

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)CCC)cc1

InChI:

InChI=1/C24H31N3O3/c1-4-5-23(28)27-16-14-26(15-17-27)21-10-8-20(9-11-21)25-24(29)19-6-12-22(13-7-19)30-18(2)3/h6-13,18H,4-5,14-17H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.166 kcal/mol

Physical Properties
Molecular Weight: 409.53 g/mol	logS: -4.92685	SlogP: 4.1748	Reactive groups: 0

Topological Properties
Globularity: 0.0276896	Sterimol/B1: 2.3983	Sterimol/B2: 3.06983	Sterimol/B3: 5.40351
Sterimol/B4: 5.41996	Sterimol/L: 24.9442

Surface and Volume Properties
Accessible surface: 749.984	Positive charged surface: 515.242	Negative charged surface: 234.742	Volume: 414.25
Hydrophobic surface: 596.923	Hydrophilic surface: 153.061

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.