MMsINC Database Search


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MMsINC code: MMs00795711

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

O(C(C(=O)N1CCC(CC1)Cc1ccccc1)C)c1ccccc1C

InChI:

InChI=1/C22H27NO2/c1-17-8-6-7-11-21(17)25-18(2)22(24)23-14-12-20(13-15-23)16-19-9-4-3-5-10-19/h3-11,18,20H,12-16H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8945 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -4.76105	SlogP: 4.24359	Reactive groups: 0

Topological Properties
Globularity: 0.0485106	Sterimol/B1: 3.51534	Sterimol/B2: 3.5276	Sterimol/B3: 3.70741
Sterimol/B4: 6.51214	Sterimol/L: 17.8906

Surface and Volume Properties
Accessible surface: 623.904	Positive charged surface: 403.193	Negative charged surface: 220.711	Volume: 355
Hydrophobic surface: 574.33	Hydrophilic surface: 49.574

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.