MMsINC Database Search


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MMsINC code: MMs02294070

Type: Neutral
Formula: C₂₀H₃₂N₃+

SMILES:

[NH+](CCCC(Nc1c2cc(ccc2ncc1C)C)C)(CC)CC

InChI:

InChI=1/C20H31N3/c1-6-23(7-2)12-8-9-17(5)22-20-16(4)14-21-19-11-10-15(3)13-18(19)20/h10-11,13-14,17H,6-9,12H2,1-5H3,(H,21,22)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7981 kcal/mol

Physical Properties
Molecular Weight: 314.497 g/mol	logS: -3.66294	SlogP: 3.35694	Reactive groups: 0

Topological Properties
Globularity: 0.105188	Sterimol/B1: 4.2469	Sterimol/B2: 4.39239	Sterimol/B3: 5.16754
Sterimol/B4: 6.16575	Sterimol/L: 16.8546

Surface and Volume Properties
Accessible surface: 621.618	Positive charged surface: 459.619	Negative charged surface: 159.144	Volume: 358.25
Hydrophobic surface: 511.417	Hydrophilic surface: 110.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02294071
NCID-ZINC01655473