MMsINC Database Search


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MMsINC code: MMs01106625

Type: Neutral
Formula: C₂₄H₃₁N₃O₃

SMILES:

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

InChI:

InChI=1/C24H31N3O3/c1-4-23(28)27-15-13-26(14-16-27)21-9-7-20(8-10-21)25-24(29)19-5-11-22(12-6-19)30-17-18(2)3/h5-12,18H,4,13-17H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.823 kcal/mol

Physical Properties
Molecular Weight: 409.53 g/mol	logS: -4.48796	SlogP: 4.0323	Reactive groups: 0

Topological Properties
Globularity: 0.0211803	Sterimol/B1: 2.47383	Sterimol/B2: 2.8443	Sterimol/B3: 5.38965
Sterimol/B4: 5.73507	Sterimol/L: 24.9332

Surface and Volume Properties
Accessible surface: 747.899	Positive charged surface: 519.661	Negative charged surface: 228.238	Volume: 414.875
Hydrophobic surface: 602.544	Hydrophilic surface: 145.355

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.