MMsINC Database Search


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MMsINC code: MMs00113934

Type: Neutral
Formula: C₂₁H₂₄N₃O+

SMILES:

OC(Cn1[n+](C)c(cc1C)C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C21H24N3O/c1-15-12-16(2)24(22(15)3)14-17(25)13-23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23/h4-12,17,25H,13-14H2,1-3H3/q+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.653 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -3.83372	SlogP: 3.99044	Reactive groups: 0

Topological Properties
Globularity: 0.0900723	Sterimol/B1: 2.95834	Sterimol/B2: 3.47228	Sterimol/B3: 4.19102
Sterimol/B4: 8.96293	Sterimol/L: 15.0601

Surface and Volume Properties
Accessible surface: 593.402	Positive charged surface: 368.359	Negative charged surface: 213.097	Volume: 346.625
Hydrophobic surface: 554.616	Hydrophilic surface: 38.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules: no related molecules available.