MMsINC Database Search


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MMsINC code: MMs02198777

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O(C(=O)C)c1cc(OC)c(cc1-c1nc(ncc1-c1nc2c(cc1)cccc2)N)CC

InChI:

InChI=1/C24H22N4O3/c1-4-15-11-17(22(31-14(2)29)12-21(15)30-3)23-18(13-26-24(25)28-23)20-10-9-16-7-5-6-8-19(16)27-20/h5-13H,4H2,1-3H3,(H2,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.528 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -7.06885	SlogP: 4.43727	Reactive groups: 0

Topological Properties
Globularity: 0.379614	Sterimol/B1: 2.15094	Sterimol/B2: 3.06553	Sterimol/B3: 8.3798
Sterimol/B4: 9.46304	Sterimol/L: 13.0779

Surface and Volume Properties
Accessible surface: 649.312	Positive charged surface: 435.275	Negative charged surface: 205.675	Volume: 391.375
Hydrophobic surface: 492.38	Hydrophilic surface: 156.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.