MMsINC Database Search


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MMsINC code: MMs02003976

Type: Neutral
Formula: C₂₀H₂₃N₂O+

SMILES:

OC1(N2C(=[N+](C1)c1ccc(cc1)C)CCCC2)c1ccccc1

InChI:

InChI=1/C20H23N2O/c1-16-10-12-18(13-11-16)21-15-20(23,17-7-3-2-4-8-17)22-14-6-5-9-19(21)22/h2-4,7-8,10-13,23H,5-6,9,14-15H2,1H3/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0954 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -4.12375	SlogP: 3.69382	Reactive groups: 0

Topological Properties
Globularity: 0.199225	Sterimol/B1: 3.89058	Sterimol/B2: 4.01791	Sterimol/B3: 4.77585
Sterimol/B4: 6.80632	Sterimol/L: 14.3374

Surface and Volume Properties
Accessible surface: 553.626	Positive charged surface: 369.12	Negative charged surface: 184.507	Volume: 320.125
Hydrophobic surface: 508.391	Hydrophilic surface: 45.235

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.