MMsINC Database Search


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MMsINC code: MMs02344682

Type: Neutral
Formula: C₁₈H₂₁N₂+

SMILES:

[N+]=1(CCN(CC=1)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H21N2/c1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18/h3-11H,12-14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.248 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -4.22977	SlogP: 3.53844	Reactive groups: 0

Topological Properties
Globularity: 0.0190957	Sterimol/B1: 2.8824	Sterimol/B2: 3.44835	Sterimol/B3: 3.53767
Sterimol/B4: 3.74189	Sterimol/L: 17.9447

Surface and Volume Properties
Accessible surface: 536.974	Positive charged surface: 354.242	Negative charged surface: 182.732	Volume: 286.125
Hydrophobic surface: 509.88	Hydrophilic surface: 27.094

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

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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Ions/Tautomers related molecules: no related molecules available.