MMsINC Database Search


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MMsINC code: MMs03064084

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O(C)c1cc(C)c(cc1C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1)C

InChI:

InChI=1/C21H24N2O2/c1-12-9-17(19(25-4)10-13(12)2)20-21-15(7-8-22-20)16-11-14(24-3)5-6-18(16)23-21/h5-6,9-11,20,22-23H,7-8H2,1-4H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5047 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.54418	SlogP: 3.10631	Reactive groups: 0

Topological Properties
Globularity: 0.109731	Sterimol/B1: 2.35254	Sterimol/B2: 2.40028	Sterimol/B3: 5.78651
Sterimol/B4: 8.43882	Sterimol/L: 17.1828

Surface and Volume Properties
Accessible surface: 617.4	Positive charged surface: 476.708	Negative charged surface: 134.304	Volume: 347.375
Hydrophobic surface: 556.492	Hydrophilic surface: 60.908

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

MMs03064083
PUBCHEM-ZINC03736659