MMsINC Database Search


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MMsINC code: MMs02337989

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

OC(C(=O)CCN1CCCCC1)(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4914 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -3.78911	SlogP: 3.6791	Reactive groups: 1

Topological Properties
Globularity: 0.130008	Sterimol/B1: 2.48257	Sterimol/B2: 3.82522	Sterimol/B3: 4.12359
Sterimol/B4: 9.17521	Sterimol/L: 15.3606

Surface and Volume Properties
Accessible surface: 599.223	Positive charged surface: 401.524	Negative charged surface: 197.699	Volume: 335
Hydrophobic surface: 560.708	Hydrophilic surface: 38.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02337990
NCID-ZINC01710819