MMsINC Database Search


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MMsINC code: MMs02855356

Type: Neutral
Formula: C₁₉H₃₁NO

SMILES:

O(CCN(C)C)C1(CCCCC1CC)c1ccccc1C

InChI:

InChI=1/C19H31NO/c1-5-17-11-8-9-13-19(17,21-15-14-20(3)4)18-12-7-6-10-16(18)2/h6-7,10,12,17H,5,8-9,11,13-15H2,1-4H3/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.766 kcal/mol

Physical Properties
Molecular Weight: 289.463 g/mol	logS: -4.06102	SlogP: 4.68022	Reactive groups: 0

Topological Properties
Globularity: 0.45263	Sterimol/B1: 2.456	Sterimol/B2: 4.71497	Sterimol/B3: 7.09036
Sterimol/B4: 7.34558	Sterimol/L: 11.4077

Surface and Volume Properties
Accessible surface: 528.428	Positive charged surface: 412.89	Negative charged surface: 115.538	Volume: 322.5
Hydrophobic surface: 506.231	Hydrophilic surface: 22.197

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

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

MMs02855357
PUBCHEM-ZINC02019737