MMsINC Database Search


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MMsINC code: MMs01787667

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O(C(n1c2c(c3c1cccc3)cccc2)CCC)C

InChI:

InChI=1/C17H19NO/c1-3-8-17(19-2)18-15-11-6-4-9-13(15)14-10-5-7-12-16(14)18/h4-7,9-12,17H,3,8H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5158 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.48304	SlogP: 4.8351	Reactive groups: 0

Topological Properties
Globularity: 0.190185	Sterimol/B1: 2.29473	Sterimol/B2: 5.71452	Sterimol/B3: 6.1252
Sterimol/B4: 6.47436	Sterimol/L: 12.7786

Surface and Volume Properties
Accessible surface: 498.317	Positive charged surface: 317.551	Negative charged surface: 170.967	Volume: 270.375
Hydrophobic surface: 474.431	Hydrophilic surface: 23.886

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.