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MMsINC code: MMs01667766

Type: Ionized
Formula: C₁₅H₂₂N₃O₂+

SMILES:

O=C1Nc2c(N(C1)C(=O)C[NH2+]C(CCC)C)cccc2

InChI:

InChI=1/C15H21N3O2/c1-3-6-11(2)16-9-15(20)18-10-14(19)17-12-7-4-5-8-13(12)18/h4-5,7-8,11,16H,3,6,9-10H2,1-2H3,(H,17,19)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2102 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.94587	SlogP: 0.7237	Reactive groups: 0

Topological Properties
Globularity: 0.0329862	Sterimol/B1: 2.7503	Sterimol/B2: 3.14635	Sterimol/B3: 3.68387
Sterimol/B4: 7.28574	Sterimol/L: 15.8758

Surface and Volume Properties
Accessible surface: 535.95	Positive charged surface: 367.015	Negative charged surface: 168.935	Volume: 283.125
Hydrophobic surface: 377.989	Hydrophilic surface: 157.961

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

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Parent related molecule:

MMs01667765
ENAMINE-ZINC06530523