MMsINC Database Search


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MMsINC code: MMs02961101

Type: Neutral
Formula: C₂₃H₃₀N₂O₄

SMILES:

O(C)c1ccc(cc1)-c1n(CCC(=O)NC2CCCC2)c(C)c(c1)C(OCC)=O

InChI:

InChI=1/C23H30N2O4/c1-4-29-23(27)20-15-21(17-9-11-19(28-3)12-10-17)25(16(20)2)14-13-22(26)24-18-7-5-6-8-18/h9-12,15,18H,4-8,13-14H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4395 kcal/mol

Physical Properties
Molecular Weight: 398.503 g/mol	logS: -4.20041	SlogP: 4.36412	Reactive groups: 0

Topological Properties
Globularity: 0.0471706	Sterimol/B1: 2.52876	Sterimol/B2: 3.64234	Sterimol/B3: 4.75461
Sterimol/B4: 9.98203	Sterimol/L: 19.4964

Surface and Volume Properties
Accessible surface: 731.37	Positive charged surface: 517.948	Negative charged surface: 213.422	Volume: 400.75
Hydrophobic surface: 622.047	Hydrophilic surface: 109.323

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.