MMsINC Database Search


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MMsINC code: MMs02599012

Type: Ionized
Formula: C₁₆H₂₀N₃O₂-

SMILES:

O=C([O-])c1cnc2c(cc(N(C)C)cc2)c1NCC(C)C

InChI:

InChI=1/C16H21N3O2/c1-10(2)8-18-15-12-7-11(19(3)4)5-6-14(12)17-9-13(15)16(20)21/h5-7,9-10H,8H2,1-4H3,(H,17,18)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1301 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -2.65789	SlogP: 1.7322	Reactive groups: 0

Topological Properties
Globularity: 0.0774913	Sterimol/B1: 2.28837	Sterimol/B2: 2.49154	Sterimol/B3: 4.18443
Sterimol/B4: 9.67167	Sterimol/L: 12.4066

Surface and Volume Properties
Accessible surface: 506.209	Positive charged surface: 355.961	Negative charged surface: 145.355	Volume: 287.5
Hydrophobic surface: 365.304	Hydrophilic surface: 140.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02599011
OTAVA-ZINC05511025