MMsINC Database Search


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MMsINC code: MMs00382329

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O=C1N(CCC=2CCCCC=2)C(=O)c2c3c1ccc1CCc(c13)cc2

InChI:

InChI=1/C22H21NO2/c24-21-17-10-8-15-6-7-16-9-11-18(20(17)19(15)16)22(25)23(21)13-12-14-4-2-1-3-5-14/h4,8-11H,1-3,5-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6154 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -6.62576	SlogP: 4.42484	Reactive groups: 0

Topological Properties
Globularity: 0.0230837	Sterimol/B1: 2.4722	Sterimol/B2: 2.88024	Sterimol/B3: 2.9921
Sterimol/B4: 7.20143	Sterimol/L: 17.3991

Surface and Volume Properties
Accessible surface: 571.39	Positive charged surface: 376.128	Negative charged surface: 184.19	Volume: 324.375
Hydrophobic surface: 506.742	Hydrophilic surface: 64.648

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

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: no related molecules available.