MMsINC Database Search


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MMsINC code: MMs03027067

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(C)c1ccc2c(C=Cc3c(cccc3)C2=O)c1CN1CCCC1

InChI:

InChI=1/C21H21NO2/c1-24-20-11-10-18-17(19(20)14-22-12-4-5-13-22)9-8-15-6-2-3-7-16(15)21(18)23/h2-3,6-11H,4-5,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.362 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -4.53368	SlogP: 4.2722	Reactive groups: 0

Topological Properties
Globularity: 0.165859	Sterimol/B1: 2.34181	Sterimol/B2: 3.35323	Sterimol/B3: 4.72825
Sterimol/B4: 8.62766	Sterimol/L: 13.1351

Surface and Volume Properties
Accessible surface: 564.608	Positive charged surface: 393.497	Negative charged surface: 171.111	Volume: 322.25
Hydrophobic surface: 524.037	Hydrophilic surface: 40.571

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03027068
PUBCHEM-ZINC03629916