MMsINC Database Search


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MMsINC code: MMs03211700

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

n1c2cc(NCC)ccc2cc2c1cc(NCC)cc2

InChI:

InChI=1/C17H19N3/c1-3-18-14-7-5-12-9-13-6-8-15(19-4-2)11-17(13)20-16(12)10-14/h5-11,18-19H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1543 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -4.06744	SlogP: 4.2516	Reactive groups: 0

Topological Properties
Globularity: 0.00705823	Sterimol/B1: 2.28995	Sterimol/B2: 2.37502	Sterimol/B3: 2.37673
Sterimol/B4: 5.72939	Sterimol/L: 19.2613

Surface and Volume Properties
Accessible surface: 534.585	Positive charged surface: 356.965	Negative charged surface: 166.8	Volume: 279.25
Hydrophobic surface: 419.326	Hydrophilic surface: 115.259

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.