MMsINC Database Search


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MMsINC code: MMs01213872

Type: Neutral
Formula: C₂₅H₂₉N₅O

SMILES:

O=C(Nc1ccccc1C)N1CCN(CC1)c1nc(nc(C)c1C)-c1cc(ccc1)C

InChI:

InChI=1/C25H29N5O/c1-17-8-7-10-21(16-17)23-26-20(4)19(3)24(28-23)29-12-14-30(15-13-29)25(31)27-22-11-6-5-9-18(22)2/h5-11,16H,12-15H2,1-4H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.725 kcal/mol

Physical Properties
Molecular Weight: 415.541 g/mol	logS: -6.20082	SlogP: 4.73138	Reactive groups: 0

Topological Properties
Globularity: 0.0626531	Sterimol/B1: 3.13622	Sterimol/B2: 3.74167	Sterimol/B3: 4.47378
Sterimol/B4: 9.56007	Sterimol/L: 19.2948

Surface and Volume Properties
Accessible surface: 737.107	Positive charged surface: 482.245	Negative charged surface: 249.293	Volume: 421
Hydrophobic surface: 682.625	Hydrophilic surface: 54.482

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.