MMsINC Database Search


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MMsINC code: MMs03152280

Type: Neutral
Formula: C₂₀H₂₉NO₂

SMILES:

OC1N(C2CCCCCCCCCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H29NO2/c22-19-17-14-10-11-15-18(17)20(23)21(19)16-12-8-6-4-2-1-3-5-7-9-13-16/h10-11,14-16,19,22H,1-9,12-13H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=269.358 kcal/mol

Physical Properties
Molecular Weight: 315.457 g/mol	logS: -5.78807	SlogP: 4.9021	Reactive groups: 0

Topological Properties
Globularity: 0.546371	Sterimol/B1: 3.49144	Sterimol/B2: 4.89607	Sterimol/B3: 5.16215
Sterimol/B4: 6.39673	Sterimol/L: 11.3733

Surface and Volume Properties
Accessible surface: 505.479	Positive charged surface: 365.48	Negative charged surface: 139.999	Volume: 323.5
Hydrophobic surface: 469.059	Hydrophilic surface: 36.42

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.