MMsINC Database Search


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MMsINC code: MMs00801983

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

O(CCN1CCCC1)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C21H27NO/c1-21(2,18-8-4-3-5-9-18)19-10-12-20(13-11-19)23-17-16-22-14-6-7-15-22/h3-5,8-13H,6-7,14-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.687 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -5.03235	SlogP: 4.4871	Reactive groups: 0

Topological Properties
Globularity: 0.0651034	Sterimol/B1: 2.33511	Sterimol/B2: 3.36825	Sterimol/B3: 4.53888
Sterimol/B4: 6.81966	Sterimol/L: 17.343

Surface and Volume Properties
Accessible surface: 593.63	Positive charged surface: 425.592	Negative charged surface: 168.038	Volume: 335.75
Hydrophobic surface: 558.242	Hydrophilic surface: 35.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00801984
CHEMBRIDGE-ZINC04845557