MMsINC Database Search


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MMsINC code: MMs02352772

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C)c1cc2c(nccc2Nc2cc(CN(CC)CC)c(O)cc2)cc1

InChI:

InChI=1/C21H25N3O2/c1-4-24(5-2)14-15-12-16(6-9-21(15)25)23-20-10-11-22-19-8-7-17(26-3)13-18(19)20/h6-13,25H,4-5,14H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.799 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -3.80804	SlogP: 4.8008	Reactive groups: 0

Topological Properties
Globularity: 0.102718	Sterimol/B1: 3.05128	Sterimol/B2: 3.23662	Sterimol/B3: 6.36738
Sterimol/B4: 7.18364	Sterimol/L: 17.8464

Surface and Volume Properties
Accessible surface: 622.564	Positive charged surface: 445.966	Negative charged surface: 171.436	Volume: 352.5
Hydrophobic surface: 499.513	Hydrophilic surface: 123.051

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02352773
NCID-ZINC01729641