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MMsINC code: MMs00353326

Type: Neutral
Formula: C₂₄H₃₁NO₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)C(CN1CCCCC1)c1ccccc1

InChI:

InChI=1/C24H31NO2/c1-2-3-18-27-22-14-12-21(13-15-22)24(26)23(20-10-6-4-7-11-20)19-25-16-8-5-9-17-25/h4,6-7,10-15,23H,2-3,5,8-9,16-19H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2501 kcal/mol

Physical Properties
Molecular Weight: 365.517 g/mol	logS: -5.14034	SlogP: 5.3179	Reactive groups: 0

Topological Properties
Globularity: 0.105806	Sterimol/B1: 3.93966	Sterimol/B2: 4.56125	Sterimol/B3: 5.42615
Sterimol/B4: 7.15997	Sterimol/L: 19.4751

Surface and Volume Properties
Accessible surface: 689.896	Positive charged surface: 486.383	Negative charged surface: 203.513	Volume: 390.625
Hydrophobic surface: 637.265	Hydrophilic surface: 52.631

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules

MMs00353327
ASINEX-ZINC04577728