MMsINC Database Search


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MMsINC code: MMs02860341

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

OC(=O)C(CCN(CC)CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H23NO2/c1-3-19(4-2)13-12-17(18(20)21)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,17H,3-4,12-13H2,1-2H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2026 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -3.92227	SlogP: 3.7399	Reactive groups: 0

Topological Properties
Globularity: 0.141526	Sterimol/B1: 2.48933	Sterimol/B2: 3.7781	Sterimol/B3: 5.57164
Sterimol/B4: 7.5288	Sterimol/L: 14.2067

Surface and Volume Properties
Accessible surface: 555.636	Positive charged surface: 349.296	Negative charged surface: 197.462	Volume: 296.25
Hydrophobic surface: 434.605	Hydrophilic surface: 121.031

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.