MMsINC Database Search


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MMsINC code: MMs03756320

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

OC12C(CCCC1)CN(CC2)C(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H25NO2/c23-20(14-17-8-5-7-16-6-1-2-10-19(16)17)22-13-12-21(24)11-4-3-9-18(21)15-22/h1-2,5-8,10,18,24H,3-4,9,11-15H2/t18-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6937 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -4.85814	SlogP: 3.53587	Reactive groups: 0

Topological Properties
Globularity: 0.0983355	Sterimol/B1: 2.47467	Sterimol/B2: 3.68745	Sterimol/B3: 4.50653
Sterimol/B4: 7.31762	Sterimol/L: 15.7903

Surface and Volume Properties
Accessible surface: 567.44	Positive charged surface: 381.405	Negative charged surface: 177.194	Volume: 329.75
Hydrophobic surface: 518.594	Hydrophilic surface: 48.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.