MMsINC Database Search


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MMsINC code: MMs01151964

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

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

InChI:

InChI=1/C25H28N4O2/c1-3-28(4-2)25-21-17-29(23(30)18-31-20-13-9-6-10-14-20)16-15-22(21)26-24(27-25)19-11-7-5-8-12-19/h5-14H,3-4,15-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.985 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -6.08814	SlogP: 4.21987	Reactive groups: 0

Topological Properties
Globularity: 0.0642497	Sterimol/B1: 1.969	Sterimol/B2: 2.88822	Sterimol/B3: 5.91783
Sterimol/B4: 11.1104	Sterimol/L: 20.0256

Surface and Volume Properties
Accessible surface: 721.335	Positive charged surface: 460.051	Negative charged surface: 255.87	Volume: 418.625
Hydrophobic surface: 615.591	Hydrophilic surface: 105.744

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.