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MMsINC code: MMs03842876

Type: Neutral
Formula: C₂₇H₂₂N₄O

SMILES:

O=C(N(Cc1ccccc1-c1ccccc1)Cc1[nH]cnc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C27H22N4O/c32-27(26-15-14-21-10-5-7-13-25(21)30-26)31(18-23-16-28-19-29-23)17-22-11-4-6-12-24(22)20-8-2-1-3-9-20/h1-16,19H,17-18H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.566 kcal/mol

Physical Properties
Molecular Weight: 418.5 g/mol	logS: -6.8858	SlogP: 6.0003	Reactive groups: 0

Topological Properties
Globularity: 0.101811	Sterimol/B1: 3.32844	Sterimol/B2: 4.7131	Sterimol/B3: 4.72729
Sterimol/B4: 7.66383	Sterimol/L: 17.6978

Surface and Volume Properties
Accessible surface: 671.877	Positive charged surface: 395.052	Negative charged surface: 268.338	Volume: 409.5
Hydrophobic surface: 591.962	Hydrophilic surface: 79.915

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03842877
PUBCHEM-ZINC06694721