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MMsINC code: MMs01685976

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O=C(N1CCN(CC1)CC(=O)Nc1ccc(cc1)C)c1nc2c(nc1)cccc2

InChI:

InChI=1/C22H23N5O2/c1-16-6-8-17(9-7-16)24-21(28)15-26-10-12-27(13-11-26)22(29)20-14-23-18-4-2-3-5-19(18)25-20/h2-9,14H,10-13,15H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.563 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -3.39422	SlogP: 2.33472	Reactive groups: 0

Topological Properties
Globularity: 0.0463382	Sterimol/B1: 3.04759	Sterimol/B2: 3.80155	Sterimol/B3: 4.54796
Sterimol/B4: 8.50869	Sterimol/L: 18.5983

Surface and Volume Properties
Accessible surface: 673.45	Positive charged surface: 458.309	Negative charged surface: 215.141	Volume: 372.5
Hydrophobic surface: 564.812	Hydrophilic surface: 108.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01685977
ENAMINE-ZINC06609287