MMsINC Database Search


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MMsINC code: MMs02583188

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

OC(=O)c1cc2c(nc(cc2N2CCN(CC2)C)C)cc1

InChI:

InChI=1/C16H19N3O2/c1-11-9-15(19-7-5-18(2)6-8-19)13-10-12(16(20)21)3-4-14(13)17-11/h3-4,9-10H,5-8H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.976 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.23035	SlogP: 1.99322	Reactive groups: 0

Topological Properties
Globularity: 0.0887648	Sterimol/B1: 1.969	Sterimol/B2: 3.57338	Sterimol/B3: 3.60042
Sterimol/B4: 10.564	Sterimol/L: 13.5729

Surface and Volume Properties
Accessible surface: 524.101	Positive charged surface: 386.039	Negative charged surface: 134.169	Volume: 278.5
Hydrophobic surface: 397.392	Hydrophilic surface: 126.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.