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MMsINC code: MMs00793353

Type: Neutral
Formula: C₂₇H₂₆N₄O

SMILES:

O=C(N1CCN(CC1)CC)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C27H26N4O/c1-2-30-15-17-31(18-16-30)27(32)22-13-14-23-24(19-22)29-26(21-11-7-4-8-12-21)25(28-23)20-9-5-3-6-10-20/h3-14,19H,2,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.261 kcal/mol

Physical Properties
Molecular Weight: 422.532 g/mol	logS: -5.88852	SlogP: 4.7415	Reactive groups: 0

Topological Properties
Globularity: 0.0729631	Sterimol/B1: 2.63185	Sterimol/B2: 3.30746	Sterimol/B3: 5.68068
Sterimol/B4: 8.4846	Sterimol/L: 18.6748

Surface and Volume Properties
Accessible surface: 713.364	Positive charged surface: 470.562	Negative charged surface: 238.438	Volume: 418.875
Hydrophobic surface: 618.985	Hydrophilic surface: 94.379

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: 0

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Ions/Tautomers related molecules

MMs00793354
CHEMBRIDGE-ZINC04821167