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MMsINC code: MMs01185541

Type: Ionized
Formula: C₁₆H₂₁N₄O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)CC)CCNC(=O)CN(C)C

InChI:

InChI=1/C16H22N4O3/c1-4-20-13-6-5-11(16(22)23)9-12(13)18-14(20)7-8-17-15(21)10-19(2)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9877 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -2.19296	SlogP: -0.09363	Reactive groups: 0

Topological Properties
Globularity: 0.0506188	Sterimol/B1: 2.53516	Sterimol/B2: 2.96036	Sterimol/B3: 4.58096
Sterimol/B4: 7.58444	Sterimol/L: 18.483

Surface and Volume Properties
Accessible surface: 580.502	Positive charged surface: 404.025	Negative charged surface: 176.476	Volume: 307.375
Hydrophobic surface: 410.719	Hydrophilic surface: 169.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01185539
COMGENEX-ZINC06690250