MMsINC Database Search


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MMsINC code: MMs02641395

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

o1cccc1CNC(=O)C1CCCN(C1)c1oc2c(n1)cccc2

InChI:

InChI=1/C18H19N3O3/c22-17(19-11-14-6-4-10-23-14)13-5-3-9-21(12-13)18-20-15-7-1-2-8-16(15)24-18/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9707 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.54494	SlogP: 3.22	Reactive groups: 0

Topological Properties
Globularity: 0.0488768	Sterimol/B1: 2.9855	Sterimol/B2: 3.52222	Sterimol/B3: 3.62605
Sterimol/B4: 8.56469	Sterimol/L: 15.9529

Surface and Volume Properties
Accessible surface: 600.426	Positive charged surface: 375.151	Negative charged surface: 225.274	Volume: 308.125
Hydrophobic surface: 493.06	Hydrophilic surface: 107.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.