MMsINC Database Search


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MMsINC code: MMs01774015

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(CCCCC)c1ccc(cc1)C(=O)CCNC(C)C

InChI:

InChI=1/C17H27NO2/c1-4-5-6-13-20-16-9-7-15(8-10-16)17(19)11-12-18-14(2)3/h7-10,14,18H,4-6,11-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2256 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -3.60287	SlogP: 3.8264	Reactive groups: 0

Topological Properties
Globularity: 0.0184452	Sterimol/B1: 2.3489	Sterimol/B2: 3.27324	Sterimol/B3: 3.328
Sterimol/B4: 7.09307	Sterimol/L: 20.9355

Surface and Volume Properties
Accessible surface: 613.873	Positive charged surface: 437.074	Negative charged surface: 176.8	Volume: 306.75
Hydrophobic surface: 495.698	Hydrophilic surface: 118.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01774016
IBS-ZINC01774351