MMsINC Database Search


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MMsINC code: MMs01746321

Type: Neutral
Formula: C₁₇H₂₁N₂O+

SMILES:

O1c2c3CCCN4CCCc(c34)cc2C=CC1=[N+](C)C

InChI:

InChI=1/C17H21N2O/c1-18(2)15-8-7-13-11-12-5-3-9-19-10-4-6-14(16(12)19)17(13)20-15/h7-8,11H,3-6,9-10H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.115 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -3.43408	SlogP: 2.46154	Reactive groups: 0

Topological Properties
Globularity: 0.050425	Sterimol/B1: 2.81604	Sterimol/B2: 3.47477	Sterimol/B3: 4.39349
Sterimol/B4: 5.85613	Sterimol/L: 14.1679

Surface and Volume Properties
Accessible surface: 489.768	Positive charged surface: 408.716	Negative charged surface: 81.052	Volume: 277
Hydrophobic surface: 463.419	Hydrophilic surface: 26.349

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.