MMsINC Database Search


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MMsINC code: MMs01841418

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

o1c2c(ncnc2N(Cc2ccccc2)CCO)c2c3c(CCC3)c(nc12)C(C)C

InChI:

InChI=1/C24H26N4O2/c1-15(2)20-18-10-6-9-17(18)19-21-22(30-24(19)27-20)23(26-14-25-21)28(11-12-29)13-16-7-4-3-5-8-16/h3-5,7-8,14-15,29H,6,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.319 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -6.62344	SlogP: 4.64834	Reactive groups: 0

Topological Properties
Globularity: 0.202731	Sterimol/B1: 2.96082	Sterimol/B2: 3.5513	Sterimol/B3: 6.62123
Sterimol/B4: 6.99111	Sterimol/L: 14.2634

Surface and Volume Properties
Accessible surface: 687.235	Positive charged surface: 502.218	Negative charged surface: 180.208	Volume: 398.25
Hydrophobic surface: 525.735	Hydrophilic surface: 161.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.