MMsINC Database Search


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MMsINC code: MMs02627146

Type: Neutral
Formula: C₁₄H₁₇N₂O+

SMILES:

O(CC[n+]1ccc(cc1)C)c1ccc(N)cc1

InChI:

InChI=1/C14H17N2O/c1-12-6-8-16(9-7-12)10-11-17-14-4-2-13(15)3-5-14/h2-9H,10-11,15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4258 kcal/mol

Physical Properties
Molecular Weight: 229.303 g/mol	logS: -2.03588	SlogP: 2.21012	Reactive groups: 0

Topological Properties
Globularity: 0.0503658	Sterimol/B1: 2.71812	Sterimol/B2: 3.62194	Sterimol/B3: 3.62242
Sterimol/B4: 5.18043	Sterimol/L: 16.4726

Surface and Volume Properties
Accessible surface: 493.466	Positive charged surface: 343.781	Negative charged surface: 149.685	Volume: 240.375
Hydrophobic surface: 390.243	Hydrophilic surface: 103.223

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.