MMsINC Database Search


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MMsINC code: MMs00712662

Type: Neutral
Formula: C₁₉H₂₃N₃

SMILES:

n1c2cc(NCc3ccc(cc3)C)ccc2n(c1)CCCC

InChI:

InChI=1/C19H23N3/c1-3-4-11-22-14-21-18-12-17(9-10-19(18)22)20-13-16-7-5-15(2)6-8-16/h5-10,12,14,20H,3-4,11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2913 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -4.78107	SlogP: 5.28972	Reactive groups: 0

Topological Properties
Globularity: 0.0362922	Sterimol/B1: 2.21879	Sterimol/B2: 2.80156	Sterimol/B3: 4.09887
Sterimol/B4: 6.79815	Sterimol/L: 19.4949

Surface and Volume Properties
Accessible surface: 602.582	Positive charged surface: 408.669	Negative charged surface: 193.913	Volume: 316.5
Hydrophobic surface: 533.203	Hydrophilic surface: 69.379

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