MMsINC Database Search


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MMsINC code: MMs00270567

Type: Ionized
Formula: C₁₈H₂₁N₂O+

SMILES:

O(C)c1ccccc1C[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H20N2O/c1-21-18-9-5-2-6-15(18)12-19-11-10-14-13-20-17-8-4-3-7-16(14)17/h2-9,13,19-20H,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1579 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -3.27064	SlogP: 2.74897	Reactive groups: 0

Topological Properties
Globularity: 0.0468878	Sterimol/B1: 2.02634	Sterimol/B2: 2.73156	Sterimol/B3: 3.93305
Sterimol/B4: 7.17212	Sterimol/L: 16.9625

Surface and Volume Properties
Accessible surface: 559.723	Positive charged surface: 383.107	Negative charged surface: 172.215	Volume: 298.625
Hydrophobic surface: 489.619	Hydrophilic surface: 70.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00270566
ASINEX-ZINC02380272