MMsINC Database Search


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MMsINC code: MMs00239054

Type: Neutral
Formula: C₂₂H₂₆N₄O₃

SMILES:

O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)N1CCN(CC1)c1ccccc1)CC

InChI:

InChI=1/C22H26N4O3/c1-3-29-22(28)20-15-19-18(9-10-23(19)2)26(20)16-21(27)25-13-11-24(12-14-25)17-7-5-4-6-8-17/h4-10,15H,3,11-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.569 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -2.67385	SlogP: 3.1309	Reactive groups: 0

Topological Properties
Globularity: 0.0664775	Sterimol/B1: 2.56535	Sterimol/B2: 3.36523	Sterimol/B3: 4.17987
Sterimol/B4: 10.7861	Sterimol/L: 18.1607

Surface and Volume Properties
Accessible surface: 669.26	Positive charged surface: 454.914	Negative charged surface: 214.346	Volume: 386.375
Hydrophobic surface: 559.009	Hydrophilic surface: 110.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.