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MMsINC code: MMs01444978

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O=C(N1CCCC1)C(NC(=O)N)Cc1ccccc1

InChI:

InChI=1/C14H19N3O2/c15-14(19)16-12(10-11-6-2-1-3-7-11)13(18)17-8-4-5-9-17/h1-3,6-7,12H,4-5,8-10H2,(H3,15,16,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4949 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.15865	SlogP: 0.88837	Reactive groups: 0

Topological Properties
Globularity: 0.0659735	Sterimol/B1: 2.8925	Sterimol/B2: 3.17563	Sterimol/B3: 3.20714
Sterimol/B4: 7.76491	Sterimol/L: 13.6308

Surface and Volume Properties
Accessible surface: 488.448	Positive charged surface: 333.941	Negative charged surface: 154.507	Volume: 258.375
Hydrophobic surface: 358.455	Hydrophilic surface: 129.993

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.