MMsINC Database Search


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MMsINC code: MMs03065920

Type: Ionized
Formula: C₂₃H₃₂N₃+

SMILES:

[NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C23H31N3/c1-4-26(5-2)19-12-10-18(11-13-19)23-20(8-6-7-15-24)21-16-17(3)9-14-22(21)25-23/h9-14,16,25H,4-8,15,24H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6978 kcal/mol

Physical Properties
Molecular Weight: 350.53 g/mol	logS: -5.23125	SlogP: 4.55409	Reactive groups: 0

Topological Properties
Globularity: 0.0848238	Sterimol/B1: 2.39754	Sterimol/B2: 3.19372	Sterimol/B3: 5.38919
Sterimol/B4: 9.9005	Sterimol/L: 17.1922

Surface and Volume Properties
Accessible surface: 698.105	Positive charged surface: 519.598	Negative charged surface: 173.953	Volume: 393.375
Hydrophobic surface: 541.169	Hydrophilic surface: 156.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03065919
PUBCHEM-ZINC03739641