MMsINC Database Search


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MMsINC code: MMs01250889

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(C(=O)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C)cccc3)CCCCC

InChI:

InChI=1/C23H24N4O2/c1-3-4-7-14-29-23(28)19-20-22(26-18-9-6-5-8-17(18)25-20)27(21(19)24)16-12-10-15(2)11-13-16/h5-6,8-13H,3-4,7,14,24H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.554 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -6.81748	SlogP: 4.81132	Reactive groups: 0

Topological Properties
Globularity: 0.0429553	Sterimol/B1: 2.88506	Sterimol/B2: 4.74215	Sterimol/B3: 4.96978
Sterimol/B4: 9.3561	Sterimol/L: 19.7052

Surface and Volume Properties
Accessible surface: 714.213	Positive charged surface: 457.949	Negative charged surface: 256.264	Volume: 382.625
Hydrophobic surface: 574.608	Hydrophilic surface: 139.605

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.