MMsINC Database Search


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MMsINC code: MMs01179274

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(N(Cc1nccn1C)CCCc1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C24H24N4O/c1-27-17-15-25-23(27)18-28(16-7-10-19-8-3-2-4-9-19)24(29)22-14-13-20-11-5-6-12-21(20)26-22/h2-6,8-9,11-15,17H,7,10,16,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.876 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -4.29557	SlogP: 4.86907	Reactive groups: 0

Topological Properties
Globularity: 0.109809	Sterimol/B1: 2.55645	Sterimol/B2: 3.27143	Sterimol/B3: 5.15526
Sterimol/B4: 7.84974	Sterimol/L: 17.7512

Surface and Volume Properties
Accessible surface: 644.955	Positive charged surface: 413.193	Negative charged surface: 227.054	Volume: 390.5
Hydrophobic surface: 580.898	Hydrophilic surface: 64.057

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.