MMsINC Database Search


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MMsINC code: MMs01727957

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)CC(CCCC)CC

InChI:

InChI=1/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6603 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -4.48565	SlogP: 4.1258	Reactive groups: 0

Topological Properties
Globularity: 0.0420415	Sterimol/B1: 2.34651	Sterimol/B2: 2.53454	Sterimol/B3: 4.52007
Sterimol/B4: 7.98288	Sterimol/L: 18.2274

Surface and Volume Properties
Accessible surface: 596.683	Positive charged surface: 451.394	Negative charged surface: 145.288	Volume: 307.625
Hydrophobic surface: 515.049	Hydrophilic surface: 81.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.