MMsINC Database Search


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MMsINC code: MMs03118252

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N1CCCCC1)CC(c1ccccc1)c1n2c(nc1)C=CC=C2

InChI:

InChI=1/C21H23N3O/c25-21(23-12-6-2-7-13-23)15-18(17-9-3-1-4-10-17)19-16-22-20-11-5-8-14-24(19)20/h1,3-5,8-11,14,16,18H,2,6-7,12-13,15H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2938 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -3.14878	SlogP: 3.9151	Reactive groups: 0

Topological Properties
Globularity: 0.145604	Sterimol/B1: 2.54075	Sterimol/B2: 3.55811	Sterimol/B3: 4.71834
Sterimol/B4: 8.63453	Sterimol/L: 15.6357

Surface and Volume Properties
Accessible surface: 593.964	Positive charged surface: 394.963	Negative charged surface: 199.002	Volume: 338.5
Hydrophobic surface: 556.246	Hydrophilic surface: 37.718

Pharmacophoric Properties
Hydrogen bond donors: 0	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.