MMsINC Database Search


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MMsINC code: MMs01026656

Type: Neutral
Formula: C₂₂H₂₆N₄O₃

SMILES:

O1c2c(N(CC1C)C(=O)CCC(=O)N1CCN(CC1)c1ncccc1)cccc2

InChI:

InChI=1/C22H26N4O3/c1-17-16-26(18-6-2-3-7-19(18)29-17)22(28)10-9-21(27)25-14-12-24(13-15-25)20-8-4-5-11-23-20/h2-8,11,17H,9-10,12-16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.61 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -2.76154	SlogP: 2.3245	Reactive groups: 0

Topological Properties
Globularity: 0.0312975	Sterimol/B1: 2.25742	Sterimol/B2: 3.45507	Sterimol/B3: 4.27643
Sterimol/B4: 8.84773	Sterimol/L: 20.2644

Surface and Volume Properties
Accessible surface: 687.318	Positive charged surface: 493.756	Negative charged surface: 193.563	Volume: 382.75
Hydrophobic surface: 580.5	Hydrophilic surface: 106.818

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.