MMsINC Database Search


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MMsINC code: MMs02238578

Type: Ionized
Formula: C₁₅H₂₁N₂O+

SMILES:

O=C(N)C1[NH+](C)C(C=C(C1)C)Cc1ccccc1

InChI:

InChI=1/C15H20N2O/c1-11-8-13(10-12-6-4-3-5-7-12)17(2)14(9-11)15(16)18/h3-8,13-14H,9-10H2,1-2H3,(H2,16,18)/p+1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9361 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -2.43895	SlogP: 0.31627	Reactive groups: 0

Topological Properties
Globularity: 0.084489	Sterimol/B1: 1.98016	Sterimol/B2: 2.70178	Sterimol/B3: 3.73239
Sterimol/B4: 7.80942	Sterimol/L: 14.7955

Surface and Volume Properties
Accessible surface: 495.399	Positive charged surface: 339.891	Negative charged surface: 155.508	Volume: 266.5
Hydrophobic surface: 367.024	Hydrophilic surface: 128.375

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

search links for this molecule:

Parent related molecule:

MMs02238577
NCID-ZINC01581127