MMsINC Database Search


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MMsINC code: MMs00777811

Type: Ionized
Formula: C₂₆H₂₉N₂O₂+

SMILES:

O(CC)c1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H28N2O2/c1-2-30-25-14-8-21(9-15-25)20-27-16-18-28(19-17-27)26(29)24-12-10-23(11-13-24)22-6-4-3-5-7-22/h3-15H,2,16-20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.18 kcal/mol

Physical Properties
Molecular Weight: 401.53 g/mol	logS: -6.01923	SlogP: 3.5596	Reactive groups: 0

Topological Properties
Globularity: 0.0403583	Sterimol/B1: 2.34627	Sterimol/B2: 3.31295	Sterimol/B3: 4.14666
Sterimol/B4: 10.0222	Sterimol/L: 21.4986

Surface and Volume Properties
Accessible surface: 749.722	Positive charged surface: 503.878	Negative charged surface: 241.002	Volume: 421.25
Hydrophobic surface: 668.025	Hydrophilic surface: 81.697

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

MMs00777810
CHEMBRIDGE-ZINC04700312