MMsINC Database Search


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MMsINC code: MMs03064920

Type: Ionized
Formula: C₂₁H₂₅N₂O+

SMILES:

O(C)c1cc(CC)c(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C21H24N2O/c1-4-14-12-15(24-3)6-7-16(14)20-21-17(9-10-22-20)18-11-13(2)5-8-19(18)23-21/h5-8,11-12,20,22-23H,4,9-10H2,1-3H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0121 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -5.00902	SlogP: 3.35166	Reactive groups: 0

Topological Properties
Globularity: 0.182625	Sterimol/B1: 2.1155	Sterimol/B2: 3.41729	Sterimol/B3: 6.95704
Sterimol/B4: 7.10225	Sterimol/L: 16.0394

Surface and Volume Properties
Accessible surface: 597.134	Positive charged surface: 434.781	Negative charged surface: 157.368	Volume: 340.75
Hydrophobic surface: 520.353	Hydrophilic surface: 76.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03064919
PUBCHEM-ZINC03737837