MMsINC Database Search


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MMsINC code: MMs03073750

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

OC(=O)C1CCN(CC1)C(CCCC)c1ncc(cc1)C

InChI:

InChI=1/C17H26N2O2/c1-3-4-5-16(15-7-6-13(2)12-18-15)19-10-8-14(9-11-19)17(20)21/h6-7,12,14,16H,3-5,8-11H2,1-2H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3299 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -2.1757	SlogP: 3.51342	Reactive groups: 0

Topological Properties
Globularity: 0.116099	Sterimol/B1: 2.34135	Sterimol/B2: 3.14204	Sterimol/B3: 4.33107
Sterimol/B4: 9.78603	Sterimol/L: 14.4819

Surface and Volume Properties
Accessible surface: 556.557	Positive charged surface: 410.904	Negative charged surface: 145.653	Volume: 304.375
Hydrophobic surface: 440.725	Hydrophilic surface: 115.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.