MMsINC Database Search


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MMsINC code: MMs02255598

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

OC(C(N(CC)CC)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H23NO/c1-4-18(5-2)13(3)17(19)16-12-8-10-14-9-6-7-11-15(14)16/h6-13,17,19H,4-5H2,1-3H3/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0033 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -3.9133	SlogP: 3.699	Reactive groups: 0

Topological Properties
Globularity: 0.0912891	Sterimol/B1: 2.57172	Sterimol/B2: 4.43731	Sterimol/B3: 4.71273
Sterimol/B4: 5.39772	Sterimol/L: 13.5374

Surface and Volume Properties
Accessible surface: 489.207	Positive charged surface: 301.238	Negative charged surface: 178.88	Volume: 278.5
Hydrophobic surface: 405.39	Hydrophilic surface: 83.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02255599
NCID-ZINC01602819