MMsINC Database Search


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MMsINC code: MMs01409236

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)C(N1CCCCC1)Cc1ccccc1

InChI:

InChI=1/C22H27NO2/c1-2-25-20-13-11-19(12-14-20)22(24)21(23-15-7-4-8-16-23)17-18-9-5-3-6-10-18/h3,5-6,9-14,21H,2,4,7-8,15-17H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.199 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -4.54879	SlogP: 4.36517	Reactive groups: 0

Topological Properties
Globularity: 0.0661238	Sterimol/B1: 3.6655	Sterimol/B2: 3.75495	Sterimol/B3: 5.39254
Sterimol/B4: 6.23073	Sterimol/L: 16.4451

Surface and Volume Properties
Accessible surface: 624.475	Positive charged surface: 412.681	Negative charged surface: 211.794	Volume: 355
Hydrophobic surface: 580.43	Hydrophilic surface: 44.045

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01409237
ENAMINE-ZINC03384311