MMsINC Database Search


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MMsINC code: MMs02520179

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O1C(CN(CC1C)C(=O)c1c(noc1C)-c1ccccc1)C

InChI:

InChI=1/C17H20N2O3/c1-11-9-19(10-12(2)21-11)17(20)15-13(3)22-18-16(15)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8995 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.72584	SlogP: 2.89942	Reactive groups: 0

Topological Properties
Globularity: 0.271962	Sterimol/B1: 2.19776	Sterimol/B2: 3.59541	Sterimol/B3: 5.3965
Sterimol/B4: 7.25381	Sterimol/L: 13.4178

Surface and Volume Properties
Accessible surface: 529.588	Positive charged surface: 316.471	Negative charged surface: 213.117	Volume: 293.875
Hydrophobic surface: 430.881	Hydrophilic surface: 98.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.