MMsINC Database Search


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MMsINC code: MMs01954638

Type: Neutral
Formula: C₂₄H₂₅N₅

SMILES:

n12ncc(c1N=C(C=C2N1CCN(CC1)c1ccccc1C)C)-c1ccccc1

InChI:

InChI=1/C24H25N5/c1-18-8-6-7-11-22(18)27-12-14-28(15-13-27)23-16-19(2)26-24-21(17-25-29(23)24)20-9-4-3-5-10-20/h3-11,16-17H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.584 kcal/mol

Physical Properties
Molecular Weight: 383.499 g/mol	logS: -5.62069	SlogP: 4.58512	Reactive groups: 0

Topological Properties
Globularity: 0.0744738	Sterimol/B1: 1.969	Sterimol/B2: 3.68689	Sterimol/B3: 6.80309
Sterimol/B4: 6.83644	Sterimol/L: 19.7003

Surface and Volume Properties
Accessible surface: 670.842	Positive charged surface: 447.522	Negative charged surface: 223.32	Volume: 388.75
Hydrophobic surface: 632.2	Hydrophilic surface: 38.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.