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MMsINC code: MMs03900993

Type: Neutral
Formula: C₂₂H₂₉N₅O₂

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)CN2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C22H29N5O2/c1-29-20-7-5-19(6-8-20)25-14-16-27(17-15-25)22(28)18-24-10-12-26(13-11-24)21-4-2-3-9-23-21/h2-9H,10-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=230.872 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -2.39969	SlogP: 1.561	Reactive groups: 0

Topological Properties
Globularity: 0.0489049	Sterimol/B1: 2.20115	Sterimol/B2: 3.05949	Sterimol/B3: 5.1324
Sterimol/B4: 5.87856	Sterimol/L: 23.3238

Surface and Volume Properties
Accessible surface: 699.708	Positive charged surface: 553.836	Negative charged surface: 145.872	Volume: 392.5
Hydrophobic surface: 629.846	Hydrophilic surface: 69.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs03900994
PUBCHEM-ZINC06911278