MMsINC Database Search


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MMsINC code: MMs00912090

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

o1nc(nc1CNc1ccc(cc1)CCCC)-c1ccc(cc1)C

InChI:

InChI=1/C20H23N3O/c1-3-4-5-16-8-12-18(13-9-16)21-14-19-22-20(23-24-19)17-10-6-15(2)7-11-17/h6-13,21H,3-5,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1518 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -7.24159	SlogP: 5.26609	Reactive groups: 0

Topological Properties
Globularity: 0.0240387	Sterimol/B1: 3.23411	Sterimol/B2: 3.27255	Sterimol/B3: 4.01055
Sterimol/B4: 4.57339	Sterimol/L: 23.0439

Surface and Volume Properties
Accessible surface: 653.018	Positive charged surface: 407.533	Negative charged surface: 245.485	Volume: 334.625
Hydrophobic surface: 556.544	Hydrophilic surface: 96.474

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.