MMsINC Database Search


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MMsINC code: MMs03243009

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(C(CC(OCC)n1nnc2c1cccc2)c1ccccc1)CC

InChI:

InChI=1/C19H23N3O2/c1-3-23-18(15-10-6-5-7-11-15)14-19(24-4-2)22-17-13-9-8-12-16(17)20-21-22/h5-13,18-19H,3-4,14H2,1-2H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.072 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.84077	SlogP: 4.3253	Reactive groups: 0

Topological Properties
Globularity: 0.383532	Sterimol/B1: 1.98733	Sterimol/B2: 4.35741	Sterimol/B3: 8.02334
Sterimol/B4: 8.57465	Sterimol/L: 13.1801

Surface and Volume Properties
Accessible surface: 593.123	Positive charged surface: 356.251	Negative charged surface: 236.873	Volume: 331.25
Hydrophobic surface: 489.157	Hydrophilic surface: 103.966

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.