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MMsINC code: MMs01069249

Type: Neutral
Formula: C₂₃H₂₆N₄O

SMILES:

O=C(Nc1ccccc1)c1cnn(c1C1CCNCC1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C23H26N4O/c1-16-8-9-20(14-17(16)2)27-22(18-10-12-24-13-11-18)21(15-25-27)23(28)26-19-6-4-3-5-7-19/h3-9,14-15,18,24H,10-13H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.94 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -4.83845	SlogP: 4.20844	Reactive groups: 0

Topological Properties
Globularity: 0.0613458	Sterimol/B1: 3.37276	Sterimol/B2: 4.06644	Sterimol/B3: 5.18232
Sterimol/B4: 5.29191	Sterimol/L: 18.582

Surface and Volume Properties
Accessible surface: 643.668	Positive charged surface: 424.931	Negative charged surface: 218.737	Volume: 375.75
Hydrophobic surface: 583.861	Hydrophilic surface: 59.807

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01069250
CHEMDIV-ZINC07000366