MMsINC Database Search


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MMsINC code: MMs02125749

Type: Neutral
Formula: C₁₈H₂₃N₂O₂+

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)C1CC2[N+](C(C1)CC2)(C)C

InChI:

InChI=1/C18H22N2O2/c1-20(2)12-7-8-13(20)10-14(9-12)22-18(21)16-11-19-17-6-4-3-5-15(16)17/h3-6,11-14H,7-10H2,1-2H3/p+1/t12-,13+,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.895 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -2.92878	SlogP: 3.0945	Reactive groups: 0

Topological Properties
Globularity: 0.0572062	Sterimol/B1: 3.06009	Sterimol/B2: 4.17408	Sterimol/B3: 4.26025
Sterimol/B4: 4.30147	Sterimol/L: 16.5346

Surface and Volume Properties
Accessible surface: 531.296	Positive charged surface: 373.717	Negative charged surface: 152.408	Volume: 296.375
Hydrophobic surface: 423.018	Hydrophilic surface: 108.278

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

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.