MMsINC Database Search


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MMsINC code: MMs03233053

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

Oc1c(cccc1\C=N\c1nc2c(n1CCCC)cccc2)CC=C

InChI:

InChI=1/C21H23N3O/c1-3-5-14-24-19-13-7-6-12-18(19)23-21(24)22-15-17-11-8-10-16(9-4-2)20(17)25/h4,6-8,10-13,15,25H,2-3,5,9,14H2,1H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4589 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -6.06548	SlogP: 5.28747	Reactive groups: 0

Topological Properties
Globularity: 0.0393279	Sterimol/B1: 2.14317	Sterimol/B2: 2.47731	Sterimol/B3: 4.09985
Sterimol/B4: 10.017	Sterimol/L: 16.9158

Surface and Volume Properties
Accessible surface: 629.242	Positive charged surface: 407.604	Negative charged surface: 221.639	Volume: 349.375
Hydrophobic surface: 504.058	Hydrophilic surface: 125.184

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.