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MMsINC code: MMs01714477

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O=C(N1CCN(CC1)CC(=O)Nc1c(n[nH]c1C)C)c1ccccc1

InChI:

InChI=1/C18H23N5O2/c1-13-17(14(2)21-20-13)19-16(24)12-22-8-10-23(11-9-22)18(25)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,19,24)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.446 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -2.531	SlogP: 1.42304	Reactive groups: 0

Topological Properties
Globularity: 0.0417555	Sterimol/B1: 3.27114	Sterimol/B2: 3.44711	Sterimol/B3: 4.28862
Sterimol/B4: 5.87016	Sterimol/L: 17.3538

Surface and Volume Properties
Accessible surface: 604.679	Positive charged surface: 411.922	Negative charged surface: 192.757	Volume: 332
Hydrophobic surface: 474.402	Hydrophilic surface: 130.277

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01714478
ENAMINE-ZINC06939304