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MMsINC code: MMs02298570

Type: Ionized
Formula: C₁₆H₂₄N₃O+

SMILES:

O(CC[NH+]1C(CCCC1C)C)c1cc(N)ccc1C#N

InChI:

InChI=1/C16H23N3O/c1-12-4-3-5-13(2)19(12)8-9-20-16-10-15(18)7-6-14(16)11-17/h6-7,10,12-13H,3-5,8-9,18H2,1-2H3/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7102 kcal/mol

Physical Properties
Molecular Weight: 274.388 g/mol	logS: -2.78914	SlogP: 1.36508	Reactive groups: 0

Topological Properties
Globularity: 0.104226	Sterimol/B1: 2.56654	Sterimol/B2: 3.44581	Sterimol/B3: 4.79132
Sterimol/B4: 6.09658	Sterimol/L: 14.3422

Surface and Volume Properties
Accessible surface: 517.938	Positive charged surface: 378.557	Negative charged surface: 139.381	Volume: 293.625
Hydrophobic surface: 359	Hydrophilic surface: 158.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02298569
NCID-ZINC01661465