MMsINC Database Search


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MMsINC code: MMs03238403

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

n1c2c(cccc2)c(Nc2ccc(NCC)cc2)c2c1cccc2

InChI:

InChI=1/C21H19N3/c1-2-22-15-11-13-16(14-12-15)23-21-17-7-3-5-9-19(17)24-20-10-6-4-8-18(20)21/h3-14,22H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.991 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -5.56409	SlogP: 5.5634	Reactive groups: 0

Topological Properties
Globularity: 0.153251	Sterimol/B1: 2.5418	Sterimol/B2: 5.92838	Sterimol/B3: 6.13335
Sterimol/B4: 6.23418	Sterimol/L: 14.6159

Surface and Volume Properties
Accessible surface: 577.811	Positive charged surface: 355.982	Negative charged surface: 215.602	Volume: 320.25
Hydrophobic surface: 494.17	Hydrophilic surface: 83.641

Pharmacophoric Properties
Hydrogen bond donors: 2	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.