MMsINC Database Search


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MMsINC code: MMs02275729

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

O(C)c1cc2CCc3[nH]c4c(c3CCCCc2cc1)cccc4

InChI:

InChI=1/C21H23NO/c1-23-17-12-10-15-6-2-3-7-19-18-8-4-5-9-20(18)22-21(19)13-11-16(15)14-17/h4-5,8-10,12,14,22H,2-3,6-7,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.322 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -5.30527	SlogP: 4.84038	Reactive groups: 0

Topological Properties
Globularity: 0.0510172	Sterimol/B1: 2.34705	Sterimol/B2: 2.67141	Sterimol/B3: 4.31039
Sterimol/B4: 6.7224	Sterimol/L: 17.0012

Surface and Volume Properties
Accessible surface: 547.985	Positive charged surface: 378.434	Negative charged surface: 164.514	Volume: 316.75
Hydrophobic surface: 511.316	Hydrophilic surface: 36.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.