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PUBCHEM-ZINC06247228

MMsINC code: MMs03636899

Type: Ionized
Formula: C₁₉H₂₄N₃O₂+

SMILES:

OC(=O)C1[NH+](CCC1)C(c1ncc(cc1)CC)c1ncc(cc1)C

InChI:

InChI=1/C19H23N3O2/c1-3-14-7-9-16(21-12-14)18(15-8-6-13(2)11-20-15)22-10-4-5-17(22)19(23)24/h6-9,11-12,17-18H,3-5,10H2,1-2H3,(H,23,24)/p+1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1429 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -2.17378	SlogP: 1.66419	Reactive groups: 0

Topological Properties
Globularity: 0.169679	Sterimol/B1: 3.27961	Sterimol/B2: 4.36865	Sterimol/B3: 4.70842
Sterimol/B4: 8.61224	Sterimol/L: 14.0854

Surface and Volume Properties
Accessible surface: 592.413	Positive charged surface: 417.48	Negative charged surface: 174.933	Volume: 334.125
Hydrophobic surface: 484.761	Hydrophilic surface: 107.652

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs03636898
PUBCHEM-ZINC06247228