MMsINC Database Search


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MMsINC code: MMs00258548

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(CCC)c1ccc(cc1)C(O)C(CN1CCCC1)c1ccccc1

InChI:

InChI=1/C22H29NO2/c1-2-16-25-20-12-10-19(11-13-20)22(24)21(17-23-14-6-7-15-23)18-8-4-3-5-9-18/h3-5,8-13,21-22,24H,2,6-7,14-17H2,1H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.213 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -3.88946	SlogP: 4.4839	Reactive groups: 0

Topological Properties
Globularity: 0.0680133	Sterimol/B1: 3.4642	Sterimol/B2: 4.0583	Sterimol/B3: 4.8875
Sterimol/B4: 5.89297	Sterimol/L: 18.2995

Surface and Volume Properties
Accessible surface: 636.856	Positive charged surface: 445.058	Negative charged surface: 191.798	Volume: 359
Hydrophobic surface: 577.43	Hydrophilic surface: 59.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00258549
ASINEX-ZINC01817884