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MMsINC code: MMs01191265

Type: Ionized
Formula: C₁₆H₂₀N₃O₃-

SMILES:

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

InChI:

InChI=1/C16H21N3O3/c1-10(2)9-19-14-5-4-12(16(21)22)8-13(14)18-15(19)6-7-17-11(3)20/h4-5,8,10H,6-7,9H2,1-3H3,(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)=24.7649 kcal/mol

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

Topological Properties
Globularity: 0.0659811	Sterimol/B1: 2.26394	Sterimol/B2: 3.06811	Sterimol/B3: 3.88969
Sterimol/B4: 8.07757	Sterimol/L: 16.5199

Surface and Volume Properties
Accessible surface: 540.32	Positive charged surface: 340.836	Negative charged surface: 199.484	Volume: 297.125
Hydrophobic surface: 356.821	Hydrophilic surface: 183.499

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:

MMs01191264
COMGENEX-ZINC06711144