MMsINC Database Search


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MMsINC code: MMs00999993

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)N1CCN(CC1)CC)CC

InChI:

InChI=1/C19H25N3O3/c1-3-20-9-11-21(12-10-20)17(23)13-15-14-7-5-6-8-16(14)22(4-2)18(15)19(24)25/h5-8H,3-4,9-13H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2561 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -2.49387	SlogP: 2.33237	Reactive groups: 0

Topological Properties
Globularity: 0.0645737	Sterimol/B1: 2.6807	Sterimol/B2: 3.27361	Sterimol/B3: 4.59912
Sterimol/B4: 8.18992	Sterimol/L: 16.637

Surface and Volume Properties
Accessible surface: 595.41	Positive charged surface: 434.995	Negative charged surface: 157.144	Volume: 339.5
Hydrophobic surface: 460.565	Hydrophilic surface: 134.845

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: no related molecules available.