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MMsINC code: MMs01677820

Type: Neutral
Formula: C₁₈H₂₄N₃O₃+

SMILES:

O(C)c1cc(ccc1OC)CCNc1[nH+]c(cc(C)c1C(=O)N)C

InChI:

InChI=1/C18H23N3O3/c1-11-9-12(2)21-18(16(11)17(19)22)20-8-7-13-5-6-14(23-3)15(10-13)24-4/h5-6,9-10H,7-8H2,1-4H3,(H2,19,22)(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1566 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.17963	SlogP: 1.88821	Reactive groups: 0

Topological Properties
Globularity: 0.108297	Sterimol/B1: 4.45018	Sterimol/B2: 4.74026	Sterimol/B3: 4.91031
Sterimol/B4: 6.0461	Sterimol/L: 17.9664

Surface and Volume Properties
Accessible surface: 633.132	Positive charged surface: 480.571	Negative charged surface: 152.562	Volume: 335
Hydrophobic surface: 500.46	Hydrophilic surface: 132.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01677821
ENAMINE-ZINC06584811