MMsINC Database Search


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MMsINC code: MMs00271850

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCCCc1nc2c(n1CC=C)cccc2)c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-2-15-23-18-12-7-6-11-17(18)22-19(23)13-8-14-21-20(24)16-9-4-3-5-10-16/h2-7,9-12H,1,8,13-15H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1113 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.20391	SlogP: 3.85127	Reactive groups: 0

Topological Properties
Globularity: 0.0963947	Sterimol/B1: 2.097	Sterimol/B2: 3.21195	Sterimol/B3: 5.38839
Sterimol/B4: 7.45305	Sterimol/L: 18.3925

Surface and Volume Properties
Accessible surface: 612.338	Positive charged surface: 365.922	Negative charged surface: 246.416	Volume: 328
Hydrophobic surface: 501.279	Hydrophilic surface: 111.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.