MMsINC Database Search


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MMsINC code: MMs02357006

Type: Ionized
Formula: C₁₅H₁₇N₂O+

SMILES:

O=C1CC2[NH+](CC1)CCc1c2[nH]c2c1cccc2

InChI:

InChI=1/C15H16N2O/c18-10-5-7-17-8-6-12-11-3-1-2-4-13(11)16-15(12)14(17)9-10/h1-4,14,16H,5-9H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5208 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -2.10266	SlogP: 1.10837	Reactive groups: 0

Topological Properties
Globularity: 0.0481527	Sterimol/B1: 2.82085	Sterimol/B2: 3.3122	Sterimol/B3: 3.83043
Sterimol/B4: 4.92826	Sterimol/L: 13.8486

Surface and Volume Properties
Accessible surface: 451.299	Positive charged surface: 302.962	Negative charged surface: 142.494	Volume: 240.125
Hydrophobic surface: 365.244	Hydrophilic surface: 86.055

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

search links for this molecule:

Parent related molecule:

MMs02357005
NCID-ZINC01734720