MMsINC Database Search


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MMsINC code: MMs01724756

Type: Ionized
Formula: C₁₇H₂₉N₂O+

SMILES:

O=C(Nc1c(cccc1C)C)C([NH+](CCC)CC)CC

InChI:

InChI=1/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.361 kcal/mol

Physical Properties
Molecular Weight: 277.432 g/mol	logS: -3.16658	SlogP: 2.33534	Reactive groups: 0

Topological Properties
Globularity: 0.154039	Sterimol/B1: 2.18421	Sterimol/B2: 4.41333	Sterimol/B3: 4.83692
Sterimol/B4: 7.50157	Sterimol/L: 14.101

Surface and Volume Properties
Accessible surface: 562.015	Positive charged surface: 389.896	Negative charged surface: 172.119	Volume: 316.25
Hydrophobic surface: 479.442	Hydrophilic surface: 82.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01724755
FDA-ZINC00000276