MMsINC Database Search


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MMsINC code: MMs00615963

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

Oc1c(cccc1\C=N\c1nc2c(n1CCC)cccc2)CC=C

InChI:

InChI=1/C20H21N3O/c1-3-8-15-9-7-10-16(19(15)24)14-21-20-22-17-11-5-6-12-18(17)23(20)13-4-2/h3,5-7,9-12,14,24H,1,4,8,13H2,2H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6458 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.55026	SlogP: 4.89737	Reactive groups: 0

Topological Properties
Globularity: 0.0287482	Sterimol/B1: 2.0651	Sterimol/B2: 2.96363	Sterimol/B3: 3.20818
Sterimol/B4: 9.27154	Sterimol/L: 16.9824

Surface and Volume Properties
Accessible surface: 598.913	Positive charged surface: 379.686	Negative charged surface: 219.227	Volume: 329.5
Hydrophobic surface: 472.647	Hydrophilic surface: 126.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.