MMsINC Database Search


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MMsINC code: MMs01213774

Type: Neutral
Formula: C₂₄H₂₆N₄O

SMILES:

O=C(N1CCN(CC1)c1nc(nc(c1)C)-c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C24H26N4O/c1-17-4-8-20(9-5-17)23-25-19(3)16-22(26-23)27-12-14-28(15-13-27)24(29)21-10-6-18(2)7-11-21/h4-11,16H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.538 kcal/mol

Physical Properties
Molecular Weight: 386.499 g/mol	logS: -6.45662	SlogP: 4.03126	Reactive groups: 0

Topological Properties
Globularity: 0.0562043	Sterimol/B1: 2.48041	Sterimol/B2: 3.34264	Sterimol/B3: 5.43245
Sterimol/B4: 9.16425	Sterimol/L: 20.363

Surface and Volume Properties
Accessible surface: 699.06	Positive charged surface: 450.282	Negative charged surface: 242.971	Volume: 389.25
Hydrophobic surface: 634.41	Hydrophilic surface: 64.65

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.