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PUBCHEM-ZINC05716332

MMsINC code: MMs03356950

Type: Ionized
Formula: C₁₈H₂₀N₃O₂-

SMILES:

O=C([O-])C(Nc1ncnc-2c1CCc1c-2cccc1)CC(C)C

InChI:

InChI=1/C18H21N3O2/c1-11(2)9-15(18(22)23)21-17-14-8-7-12-5-3-4-6-13(12)16(14)19-10-20-17/h3-6,10-11,15H,7-9H2,1-2H3,(H,22,23)(H,19,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.77 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -5.1387	SlogP: 1.81864	Reactive groups: 0

Topological Properties
Globularity: 0.129789	Sterimol/B1: 2.09433	Sterimol/B2: 3.91591	Sterimol/B3: 5.70684
Sterimol/B4: 6.30762	Sterimol/L: 14.8651

Surface and Volume Properties
Accessible surface: 552.984	Positive charged surface: 351.072	Negative charged surface: 196.387	Volume: 307.5
Hydrophobic surface: 387.682	Hydrophilic surface: 165.302

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

MMs03356949
PUBCHEM-ZINC05716332