MMsINC Database Search


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MMsINC code: MMs03040770

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

OC(CN1CC[NH2+]CC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H22N2O/c21-18(14-20-12-10-19-11-13-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19,21H,10-14H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1764 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -3.37156	SlogP: 1.3615	Reactive groups: 0

Topological Properties
Globularity: 0.0528876	Sterimol/B1: 3.36737	Sterimol/B2: 3.48253	Sterimol/B3: 3.80855
Sterimol/B4: 4.16578	Sterimol/L: 18.4595

Surface and Volume Properties
Accessible surface: 562.366	Positive charged surface: 401.3	Negative charged surface: 155.942	Volume: 300.75
Hydrophobic surface: 473.916	Hydrophilic surface: 88.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03040769
PUBCHEM-ZINC03680132