MMsINC Database Search


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MMsINC code: MMs02229819

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

OCCC1CN(CC1(c1ccccc1)c1ccccc1)C(C)C

InChI:

InChI=1/C21H27NO/c1-17(2)22-15-20(13-14-23)21(16-22,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20,23H,13-16H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.646 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -3.71364	SlogP: 3.6953	Reactive groups: 0

Topological Properties
Globularity: 0.439473	Sterimol/B1: 4.70508	Sterimol/B2: 5.21165	Sterimol/B3: 5.34444
Sterimol/B4: 7.23106	Sterimol/L: 12.8821

Surface and Volume Properties
Accessible surface: 564.028	Positive charged surface: 373.223	Negative charged surface: 190.806	Volume: 332.75
Hydrophobic surface: 471.4	Hydrophilic surface: 92.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02229820
NCID-ZINC01569147