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MMsINC code: MMs03011973

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NC(C)c1ccccc1)CNCc1ncccc1

InChI:

InChI=1/C16H19N3O/c1-13(14-7-3-2-4-8-14)19-16(20)12-17-11-15-9-5-6-10-18-15/h2-10,13,17H,11-12H2,1H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0556 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -2.28784	SlogP: 2.4105	Reactive groups: 0

Topological Properties
Globularity: 0.0651876	Sterimol/B1: 2.19938	Sterimol/B2: 2.42735	Sterimol/B3: 5.17484
Sterimol/B4: 5.70663	Sterimol/L: 18.1003

Surface and Volume Properties
Accessible surface: 559.863	Positive charged surface: 364.42	Negative charged surface: 195.443	Volume: 278.5
Hydrophobic surface: 469.089	Hydrophilic surface: 90.774

Pharmacophoric Properties
Hydrogen bond donors: 2	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.