MMsINC Database Search


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MMsINC code: MMs02256233

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

Oc1ccc(cc1CN1CCCCC1)C(C)(C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1141 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -4.79535	SlogP: 4.9704	Reactive groups: 0

Topological Properties
Globularity: 0.180593	Sterimol/B1: 3.15202	Sterimol/B2: 3.75521	Sterimol/B3: 5.6283
Sterimol/B4: 6.90407	Sterimol/L: 14.3248

Surface and Volume Properties
Accessible surface: 575.334	Positive charged surface: 399.626	Negative charged surface: 175.708	Volume: 332.75
Hydrophobic surface: 504.79	Hydrophilic surface: 70.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02256234
NCID-ZINC01603583