MMsINC Database Search


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MMsINC code: MMs01136982

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O(CC(=O)N1Cc2c(nc(nc2N(C(C)C)C)-c2ccccc2)CC1)c1ccccc1

InChI:

InChI=1/C25H28N4O2/c1-18(2)28(3)25-21-16-29(23(30)17-31-20-12-8-5-9-13-20)15-14-22(21)26-24(27-25)19-10-6-4-7-11-19/h4-13,18H,14-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.009 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -6.08814	SlogP: 4.21827	Reactive groups: 0

Topological Properties
Globularity: 0.0452324	Sterimol/B1: 3.52034	Sterimol/B2: 3.99086	Sterimol/B3: 4.32952
Sterimol/B4: 9.24706	Sterimol/L: 20.0059

Surface and Volume Properties
Accessible surface: 719.5	Positive charged surface: 461.934	Negative charged surface: 252.125	Volume: 418
Hydrophobic surface: 628.749	Hydrophilic surface: 90.751

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.