MMsINC Database Search


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MMsINC code: MMs00368972

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O=C(Nc1cc(cc(c1)C)C)CCN1CC(CCC1)C

InChI:

InChI=1/C17H26N2O/c1-13-5-4-7-19(12-13)8-6-17(20)18-16-10-14(2)9-15(3)11-16/h9-11,13H,4-8,12H2,1-3H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9862 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -3.27054	SlogP: 3.36394	Reactive groups: 0

Topological Properties
Globularity: 0.0488865	Sterimol/B1: 2.26575	Sterimol/B2: 3.13374	Sterimol/B3: 4.66167
Sterimol/B4: 6.5522	Sterimol/L: 17.7538

Surface and Volume Properties
Accessible surface: 571.882	Positive charged surface: 422.404	Negative charged surface: 149.478	Volume: 297.25
Hydrophobic surface: 506.664	Hydrophilic surface: 65.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00368973
ASINEX-ZINC04744694