MMsINC Database Search


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MMsINC code: MMs00446672

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

OC=1c2c(N(C(=O)C=1CCC)c1ccccc1)cccc2

InChI:

InChI=1/C18H17NO2/c1-2-8-15-17(20)14-11-6-7-12-16(14)19(18(15)21)13-9-4-3-5-10-13/h3-7,9-12,20H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4324 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.65453	SlogP: 4.4341	Reactive groups: 0

Topological Properties
Globularity: 0.098631	Sterimol/B1: 2.70572	Sterimol/B2: 3.302	Sterimol/B3: 4.01679
Sterimol/B4: 8.42492	Sterimol/L: 13.5824

Surface and Volume Properties
Accessible surface: 509.805	Positive charged surface: 308.834	Negative charged surface: 200.971	Volume: 277.5
Hydrophobic surface: 433.115	Hydrophilic surface: 76.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.