MMsINC Database Search


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MMsINC code: MMs02996396

Type: Neutral
Formula: C₂₀H₂₄N₃O+

SMILES:

O=C(C[n+]1c2c(n(CCCC)c1N)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H23N3O/c1-3-4-13-22-17-7-5-6-8-18(17)23(20(22)21)14-19(24)16-11-9-15(2)10-12-16/h5-12,21H,3-4,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3735 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -5.5082	SlogP: 4.03522	Reactive groups: 0

Topological Properties
Globularity: 0.052463	Sterimol/B1: 2.18797	Sterimol/B2: 2.7618	Sterimol/B3: 4.67494
Sterimol/B4: 8.41997	Sterimol/L: 18.6772

Surface and Volume Properties
Accessible surface: 612.597	Positive charged surface: 397.648	Negative charged surface: 214.948	Volume: 338
Hydrophobic surface: 498.548	Hydrophilic surface: 114.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.