MMsINC Database Search


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MMsINC code: MMs00330336

Type: Neutral
Formula: C₂₄H₃₁N₃O₂

SMILES:

O(CCCn1c2c(nc1CCNC(=O)C)cccc2)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C24H31N3O2/c1-17(2)20-11-10-18(3)16-23(20)29-15-7-14-27-22-9-6-5-8-21(22)26-24(27)12-13-25-19(4)28/h5-6,8-11,16-17H,7,12-15H2,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6648 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -5.45669	SlogP: 4.88219	Reactive groups: 0

Topological Properties
Globularity: 0.209212	Sterimol/B1: 2.0455	Sterimol/B2: 5.30191	Sterimol/B3: 8.94526
Sterimol/B4: 9.36269	Sterimol/L: 16.5363

Surface and Volume Properties
Accessible surface: 756.6	Positive charged surface: 496.971	Negative charged surface: 259.629	Volume: 410.625
Hydrophobic surface: 634.144	Hydrophilic surface: 122.456

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.