MMsINC Database Search


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MMsINC code: MMs02844485

Type: Ionized
Formula: C₁₈H₂₁N₂O+

SMILES:

OC(C[NH2+]Cc1ccccc1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H20N2O/c1-20-13-16(15-9-5-6-10-17(15)20)18(21)12-19-11-14-7-3-2-4-8-14/h2-10,13,18-19,21H,11-12H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6788 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -2.85026	SlogP: 2.6964	Reactive groups: 0

Topological Properties
Globularity: 0.0380945	Sterimol/B1: 2.41329	Sterimol/B2: 2.9308	Sterimol/B3: 3.96963
Sterimol/B4: 7.73455	Sterimol/L: 17.2563

Surface and Volume Properties
Accessible surface: 566.209	Positive charged surface: 375.455	Negative charged surface: 185.833	Volume: 299.75
Hydrophobic surface: 492.002	Hydrophilic surface: 74.207

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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Parent related molecule:

MMs02844484
PUBCHEM-ZINC02002680