MMsINC Database Search


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MMsINC code: MMs01032391

Type: Neutral
Formula: C₂₂H₂₆N₄O₃

SMILES:

O=C1N(CCC(C)C)C(=O)N(c2ncccc12)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C22H26N4O3/c1-4-16-7-9-17(10-8-16)24-19(27)14-26-20-18(6-5-12-23-20)21(28)25(22(26)29)13-11-15(2)3/h5-10,12,15H,4,11,13-14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4056 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -5.32403	SlogP: 3.71097	Reactive groups: 0

Topological Properties
Globularity: 0.067814	Sterimol/B1: 2.45418	Sterimol/B2: 3.18159	Sterimol/B3: 4.46453
Sterimol/B4: 9.81486	Sterimol/L: 18.7576

Surface and Volume Properties
Accessible surface: 702.151	Positive charged surface: 473.749	Negative charged surface: 228.401	Volume: 385.625
Hydrophobic surface: 536.05	Hydrophilic surface: 166.101

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: 1

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Ions/Tautomers related molecules: no related molecules available.