MMsINC Database Search


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MMsINC code: MMs03325670

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O=C(N1CCCC1)Cc1nc2c(n1CC(=O)NCCc1ccccc1)cccc2

InChI:

InChI=1/C23H26N4O2/c28-22(24-13-12-18-8-2-1-3-9-18)17-27-20-11-5-4-10-19(20)25-21(27)16-23(29)26-14-6-7-15-26/h1-5,8-11H,6-7,12-17H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0792 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -4.18634	SlogP: 2.82644	Reactive groups: 0

Topological Properties
Globularity: 0.0943534	Sterimol/B1: 2.6644	Sterimol/B2: 4.80598	Sterimol/B3: 6.02514
Sterimol/B4: 8.57308	Sterimol/L: 16.8698

Surface and Volume Properties
Accessible surface: 697.194	Positive charged surface: 465.856	Negative charged surface: 231.338	Volume: 389.375
Hydrophobic surface: 624.285	Hydrophilic surface: 72.909

Pharmacophoric Properties
Hydrogen bond donors: 1	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.