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MMsINC code: MMs02626279

Type: Ionized
Formula: C₁₄H₂₂N₃O+

SMILES:

O=C(Nc1ccncc1)C1CCC(CC1)C([NH3+])C

InChI:

InChI=1/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/p+1/t10-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4726 kcal/mol

Physical Properties
Molecular Weight: 248.35 g/mol	logS: -1.11174	SlogP: 1.4569	Reactive groups: 0

Topological Properties
Globularity: 0.127697	Sterimol/B1: 2.25973	Sterimol/B2: 3.37273	Sterimol/B3: 4.9233
Sterimol/B4: 5.69695	Sterimol/L: 14.8016

Surface and Volume Properties
Accessible surface: 489.205	Positive charged surface: 388.643	Negative charged surface: 100.562	Volume: 262.625
Hydrophobic surface: 367.191	Hydrophilic surface: 122.014

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:

MMs02626278
PUBCHEM-ZINC00006989