MMsINC Database Search


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MMsINC code: MMs01185828

Type: Ionized
Formula: C₁₆H₂₀N₃O₃-

SMILES:

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

InChI:

InChI=1/C16H21N3O3/c1-3-5-15(20)17-9-8-14-18-12-10-11(16(21)22)6-7-13(12)19(14)4-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4232 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -3.01942	SlogP: 1.14487	Reactive groups: 0

Topological Properties
Globularity: 0.0298608	Sterimol/B1: 2.68461	Sterimol/B2: 3.28879	Sterimol/B3: 4.35437
Sterimol/B4: 4.92779	Sterimol/L: 18.8671

Surface and Volume Properties
Accessible surface: 564.113	Positive charged surface: 370.773	Negative charged surface: 193.34	Volume: 296.375
Hydrophobic surface: 373.887	Hydrophilic surface: 190.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01185827
COMGENEX-ZINC06690443