MMsINC Database Search


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MMsINC code: MMs01210226

Type: Neutral
Formula: C₂₄H₃₂N₂O₃

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1n(Cc2cc(ccc2)C)c(C)c(C)c1C)CC

InChI:

InChI=1/C24H32N2O3/c1-6-29-24(28)21-10-12-25(13-11-21)23(27)22-18(4)17(3)19(5)26(22)15-20-9-7-8-16(2)14-20/h7-9,14,21H,6,10-13,15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8924 kcal/mol

Physical Properties
Molecular Weight: 396.531 g/mol	logS: -3.83556	SlogP: 4.45178	Reactive groups: 0

Topological Properties
Globularity: 0.244621	Sterimol/B1: 2.58157	Sterimol/B2: 5.9288	Sterimol/B3: 6.91049
Sterimol/B4: 6.99554	Sterimol/L: 15.8495

Surface and Volume Properties
Accessible surface: 696.464	Positive charged surface: 468.144	Negative charged surface: 228.32	Volume: 411.375
Hydrophobic surface: 616.264	Hydrophilic surface: 80.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.