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MMsINC code: MMs00486483

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)N1CCNCC1)C

InChI:

InChI=1/C15H17N3O2/c1-20-15(19)12-10-14(18-8-6-16-7-9-18)17-13-5-3-2-4-11(12)13/h2-5,10,16H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.709 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.5096	SlogP: 1.431	Reactive groups: 0

Topological Properties
Globularity: 0.0366393	Sterimol/B1: 2.48175	Sterimol/B2: 2.81326	Sterimol/B3: 3.38239
Sterimol/B4: 9.96307	Sterimol/L: 13.0768

Surface and Volume Properties
Accessible surface: 505.068	Positive charged surface: 386.603	Negative charged surface: 112.498	Volume: 260
Hydrophobic surface: 412.469	Hydrophilic surface: 92.599

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

MMs00486484
CHEMBLOCK-ZINC00033812