MMsINC Database Search


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MMsINC code: MMs02129799

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(Cc1ccccc1)c1cc2c3c(n(c2cc1)CC)C(=O)CCC3

InChI:

InChI=1/C21H21NO2/c1-2-22-19-12-11-16(24-14-15-7-4-3-5-8-15)13-18(19)17-9-6-10-20(23)21(17)22/h3-5,7-8,11-13H,2,6,9-10,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8745 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -4.43967	SlogP: 5.29197	Reactive groups: 0

Topological Properties
Globularity: 0.0474375	Sterimol/B1: 2.4017	Sterimol/B2: 2.99935	Sterimol/B3: 4.39284
Sterimol/B4: 8.40929	Sterimol/L: 17.3786

Surface and Volume Properties
Accessible surface: 585.142	Positive charged surface: 369.478	Negative charged surface: 210.414	Volume: 322.75
Hydrophobic surface: 519.14	Hydrophilic surface: 66.002

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.