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MMsINC code: MMs01800695

Type: Ionized
Formula: C₁₈H₂₅N₂O₂+

SMILES:

OCCNC(C([NH2+]CCO)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H24N2O2/c21-13-11-19-17(15-7-3-1-4-8-15)18(20-12-14-22)16-9-5-2-6-10-16/h1-10,17-22H,11-14H2/p+1/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6371 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -2.23075	SlogP: 0.7976	Reactive groups: 0

Topological Properties
Globularity: 0.206609	Sterimol/B1: 3.60298	Sterimol/B2: 3.99688	Sterimol/B3: 6.24448
Sterimol/B4: 7.02166	Sterimol/L: 14.4392

Surface and Volume Properties
Accessible surface: 574.722	Positive charged surface: 419.635	Negative charged surface: 155.087	Volume: 321.375
Hydrophobic surface: 478.041	Hydrophilic surface: 96.681

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01800694
IBS-ZINC02201345