MMsINC Database Search


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MMsINC code: MMs01188814

Type: Ionized
Formula: C₁₇H₂₃N₄O₃-

SMILES:

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

InChI:

InChI=1/C17H24N4O3/c1-5-8-18-17(24)19-11(4)15-20-13-9-12(16(22)23)6-7-14(13)21(15)10(2)3/h6-7,9-11H,5,8H2,1-4H3,(H,22,23)(H2,18,19,24)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.43039 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -3.25822	SlogP: 1.9419	Reactive groups: 1

Topological Properties
Globularity: 0.0645465	Sterimol/B1: 3.43343	Sterimol/B2: 4.76926	Sterimol/B3: 6.11544
Sterimol/B4: 6.18136	Sterimol/L: 17.3893

Surface and Volume Properties
Accessible surface: 612.236	Positive charged surface: 379.314	Negative charged surface: 232.922	Volume: 329.375
Hydrophobic surface: 368.504	Hydrophilic surface: 243.732

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01188813
COMGENEX-ZINC06696912