MMsINC Database Search


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MMsINC code: MMs00378900

Type: Neutral
Formula: C₂₃H₃₀N₄O

SMILES:

O=C(Nc1cc2nc(n(c2nc1C)Cc1ccccc1)CCCC)CCCC

InChI:

InChI=1/C23H30N4O/c1-4-6-13-21-25-20-15-19(26-22(28)14-7-5-2)17(3)24-23(20)27(21)16-18-11-9-8-10-12-18/h8-12,15H,4-7,13-14,16H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8058 kcal/mol

Physical Properties
Molecular Weight: 378.52 g/mol	logS: -6.42496	SlogP: 5.52569	Reactive groups: 0

Topological Properties
Globularity: 0.0505746	Sterimol/B1: 2.20457	Sterimol/B2: 3.20486	Sterimol/B3: 4.7333
Sterimol/B4: 11.2067	Sterimol/L: 18.7693

Surface and Volume Properties
Accessible surface: 725.961	Positive charged surface: 508.298	Negative charged surface: 217.662	Volume: 397.375
Hydrophobic surface: 607.456	Hydrophilic surface: 118.505

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.