MMsINC Database Search


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MMsINC code: MMs00746547

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NC(CCCC(C)C)C

InChI:

InChI=1/C22H27NO2/c1-15(2)9-8-10-16(3)23-22(24)21-17-11-4-6-13-19(17)25-20-14-7-5-12-18(20)21/h4-7,11-16,21H,8-10H2,1-3H3,(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.707 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -6.70096	SlogP: 5.2552	Reactive groups: 0

Topological Properties
Globularity: 0.127056	Sterimol/B1: 3.40319	Sterimol/B2: 4.29417	Sterimol/B3: 5.47782
Sterimol/B4: 7.92496	Sterimol/L: 16.226

Surface and Volume Properties
Accessible surface: 631.786	Positive charged surface: 411.015	Negative charged surface: 220.771	Volume: 356
Hydrophobic surface: 554.117	Hydrophilic surface: 77.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.