MMsINC Database Search


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MMsINC code: MMs03029426

Type: Neutral
Formula: C₁₆H₂₅N₂O+

SMILES:

O=C(NCc1ccccc1)CC[N+]1(CCCCC1)C

InChI:

InChI=1/C16H24N2O/c1-18(11-6-3-7-12-18)13-10-16(19)17-14-15-8-4-2-5-9-15/h2,4-5,8-9H,3,6-7,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2147 kcal/mol

Physical Properties
Molecular Weight: 261.389 g/mol	logS: -1.93459	SlogP: 2.5898	Reactive groups: 0

Topological Properties
Globularity: 0.0653574	Sterimol/B1: 2.22552	Sterimol/B2: 3.06452	Sterimol/B3: 4.78558
Sterimol/B4: 4.91785	Sterimol/L: 16.8133

Surface and Volume Properties
Accessible surface: 533.051	Positive charged surface: 393.208	Negative charged surface: 139.843	Volume: 281.125
Hydrophobic surface: 453.684	Hydrophilic surface: 79.367

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