MMsINC Database Search


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MMsINC code: MMs00691214

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

O(CC)c1ccc(cc1)CN1CCC(CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8625 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -4.40545	SlogP: 4.80637	Reactive groups: 0

Topological Properties
Globularity: 0.0598471	Sterimol/B1: 3.19683	Sterimol/B2: 3.26107	Sterimol/B3: 3.85135
Sterimol/B4: 7.86111	Sterimol/L: 17.5705

Surface and Volume Properties
Accessible surface: 611.868	Positive charged surface: 430.146	Negative charged surface: 181.722	Volume: 336.125
Hydrophobic surface: 574.506	Hydrophilic surface: 37.362

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

MMs00691215
CHEMBRIDGE-ZINC01227434