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MMsINC code: MMs02484974

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

OC1(CCN(C=O)C(C1CC)c1c2c([nH]c1)cccc2)C(=O)C

InChI:

InChI=1/C18H22N2O3/c1-3-15-17(14-10-19-16-7-5-4-6-13(14)16)20(11-21)9-8-18(15,23)12(2)22/h4-7,10-11,15,17,19,23H,3,8-9H2,1-2H3/t15-,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.698 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.01674	SlogP: 2.5129	Reactive groups: 0

Topological Properties
Globularity: 0.170741	Sterimol/B1: 2.40228	Sterimol/B2: 4.09476	Sterimol/B3: 4.26319
Sterimol/B4: 7.45568	Sterimol/L: 13.9393

Surface and Volume Properties
Accessible surface: 517.082	Positive charged surface: 325.449	Negative charged surface: 189.141	Volume: 303.125
Hydrophobic surface: 372.591	Hydrophilic surface: 144.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.