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MMsINC code: MMs00940764

Type: Neutral
Formula: C₂₃H₂₇N₅O

SMILES:

O=C(NCCCN1CCN(CC1)C)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C23H27N5O/c1-27-12-14-28(15-13-27)11-5-10-25-23(29)20-16-22(18-6-4-9-24-17-18)26-21-8-3-2-7-19(20)21/h2-4,6-9,16-17H,5,10-15H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.335 kcal/mol

Physical Properties
Molecular Weight: 389.503 g/mol	logS: -3.40298	SlogP: 2.6641	Reactive groups: 0

Topological Properties
Globularity: 0.0187376	Sterimol/B1: 2.77113	Sterimol/B2: 3.62684	Sterimol/B3: 6.23047
Sterimol/B4: 7.86485	Sterimol/L: 19.4265

Surface and Volume Properties
Accessible surface: 704.378	Positive charged surface: 532.75	Negative charged surface: 161.123	Volume: 392.25
Hydrophobic surface: 628.213	Hydrophilic surface: 76.165

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

MMs00940765
CHEMDIV-ZINC04669150