MMsINC Database Search


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MMsINC code: MMs01931093

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O1CCCC1CNC(=O)CCn1c2c(nc1C)cccc2

InChI:

InChI=1/C16H21N3O2/c1-12-18-14-6-2-3-7-15(14)19(12)9-8-16(20)17-11-13-5-4-10-21-13/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2984 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -2.44039	SlogP: 2.29642	Reactive groups: 0

Topological Properties
Globularity: 0.0520239	Sterimol/B1: 2.27105	Sterimol/B2: 3.64036	Sterimol/B3: 3.85659
Sterimol/B4: 8.14241	Sterimol/L: 17.3818

Surface and Volume Properties
Accessible surface: 563.219	Positive charged surface: 390.889	Negative charged surface: 172.33	Volume: 289.375
Hydrophobic surface: 481.605	Hydrophilic surface: 81.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.