MMsINC Database Search


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MMsINC code: MMs01186021

Type: Ionized
Formula: C₁₆H₂₀N₃O₃-

SMILES:

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

InChI:

InChI=1/C16H21N3O3/c1-4-19-13-6-5-11(16(21)22)9-12(13)18-14(19)7-8-17-15(20)10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(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)=23.8944 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -2.70597	SlogP: 1.00077	Reactive groups: 0

Topological Properties
Globularity: 0.0442016	Sterimol/B1: 2.46759	Sterimol/B2: 2.8215	Sterimol/B3: 3.60327
Sterimol/B4: 7.02168	Sterimol/L: 17.7662

Surface and Volume Properties
Accessible surface: 554.197	Positive charged surface: 350.735	Negative charged surface: 203.462	Volume: 298.625
Hydrophobic surface: 356.299	Hydrophilic surface: 197.898

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:

MMs01186020
COMGENEX-ZINC06690585