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MMsINC code: MMs01186017

Type: Ionized
Formula: C₁₆H₂₁N₄O₃-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.38331 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -2.66527	SlogP: 0.93777	Reactive groups: 1

Topological Properties
Globularity: 0.0246391	Sterimol/B1: 2.69768	Sterimol/B2: 3.21227	Sterimol/B3: 4.35748
Sterimol/B4: 4.7095	Sterimol/L: 20.1766

Surface and Volume Properties
Accessible surface: 588.586	Positive charged surface: 390.986	Negative charged surface: 197.6	Volume: 307.75
Hydrophobic surface: 377.517	Hydrophilic surface: 211.069

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

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Parent related molecule:

MMs01186016
COMGENEX-ZINC06690583