MMsINC Database Search


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MMsINC code: MMs01808099

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O(C(C)C)c1ccc(cc1)-c1nc(NC2CCCC2)c2c(n1)cccc2

InChI:

InChI=1/C22H25N3O/c1-15(2)26-18-13-11-16(12-14-18)21-24-20-10-6-5-9-19(20)22(25-21)23-17-7-3-4-8-17/h5-6,9-15,17H,3-4,7-8H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8904 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -6.58852	SlogP: 5.4385	Reactive groups: 0

Topological Properties
Globularity: 0.0400917	Sterimol/B1: 2.8299	Sterimol/B2: 4.13482	Sterimol/B3: 5.94775
Sterimol/B4: 7.24512	Sterimol/L: 16.7332

Surface and Volume Properties
Accessible surface: 654.742	Positive charged surface: 425.3	Negative charged surface: 216.964	Volume: 358.625
Hydrophobic surface: 572.349	Hydrophilic surface: 82.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.