MMsINC Database Search


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MMsINC code: MMs02724650

Type: Neutral
Formula: C₂₄H₃₁NO₂

SMILES:

O(Cc1ccc(cc1)C(=O)N1CC(CCC1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H31NO2/c1-18-6-5-15-25(16-18)23(26)20-9-7-19(8-10-20)17-27-22-13-11-21(12-14-22)24(2,3)4/h7-14,18H,5-6,15-17H2,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.584 kcal/mol

Physical Properties
Molecular Weight: 365.517 g/mol	logS: -6.2188	SlogP: 5.7016	Reactive groups: 0

Topological Properties
Globularity: 0.0311399	Sterimol/B1: 2.06401	Sterimol/B2: 3.58801	Sterimol/B3: 3.62958
Sterimol/B4: 7.49579	Sterimol/L: 20.9385

Surface and Volume Properties
Accessible surface: 689.292	Positive charged surface: 465.778	Negative charged surface: 223.514	Volume: 391.875
Hydrophobic surface: 574.651	Hydrophilic surface: 114.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.