MMsINC Database Search


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MMsINC code: MMs00664984

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

O(CCN1CCCc2c1cccc2)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C21H27NO/c1-16(2)19-11-10-17(3)15-21(19)23-14-13-22-12-6-8-18-7-4-5-9-20(18)22/h4-5,7,9-11,15-16H,6,8,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.402 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -5.20748	SlogP: 4.94999	Reactive groups: 0

Topological Properties
Globularity: 0.134066	Sterimol/B1: 2.27344	Sterimol/B2: 3.44309	Sterimol/B3: 4.61797
Sterimol/B4: 8.65964	Sterimol/L: 15.472

Surface and Volume Properties
Accessible surface: 604.074	Positive charged surface: 415.898	Negative charged surface: 188.176	Volume: 335.375
Hydrophobic surface: 554.943	Hydrophilic surface: 49.131

Pharmacophoric Properties
Hydrogen bond donors: 0	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.