MMsINC Database Search


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MMsINC code: MMs01025891

Type: Neutral
Formula: C₂₄H₂₅N₅O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C24H25N5O2/c30-22(27-17-15-26(16-18-27)19-7-2-1-3-8-19)11-6-14-29-23-20(9-4-12-25-23)28-13-5-10-21(28)24(29)31/h1-5,7-10,12-13H,6,11,14-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.457 kcal/mol

Physical Properties
Molecular Weight: 415.497 g/mol	logS: -2.99137	SlogP: 2.9615	Reactive groups: 0

Topological Properties
Globularity: 0.046947	Sterimol/B1: 3.45299	Sterimol/B2: 4.25981	Sterimol/B3: 4.55992
Sterimol/B4: 6.06743	Sterimol/L: 21.3403

Surface and Volume Properties
Accessible surface: 703.805	Positive charged surface: 452	Negative charged surface: 251.805	Volume: 399.25
Hydrophobic surface: 593.212	Hydrophilic surface: 110.593

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.