MMsINC Database Search


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MMsINC code: MMs01040965

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O1Cc2c(n(nc2C(=O)NCCCC)C)-c2c1cccc2

InChI:

InChI=1/C16H19N3O2/c1-3-4-9-17-16(20)14-12-10-21-13-8-6-5-7-11(13)15(12)19(2)18-14/h5-8H,3-4,9-10H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4913 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.62614	SlogP: 3.135	Reactive groups: 0

Topological Properties
Globularity: 0.0126642	Sterimol/B1: 2.63523	Sterimol/B2: 2.64787	Sterimol/B3: 4.50884
Sterimol/B4: 4.77087	Sterimol/L: 18.594

Surface and Volume Properties
Accessible surface: 549.59	Positive charged surface: 395.952	Negative charged surface: 153.638	Volume: 281.625
Hydrophobic surface: 430.298	Hydrophilic surface: 119.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.