MMsINC Database Search


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MMsINC code: MMs00690707

Type: Ionized
Formula: C₂₆H₃₁N₂O+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C[NH+]1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C26H30N2O/c1-21-7-6-10-26(22(21)2)28-17-15-27(16-18-28)19-23-11-13-25(14-12-23)29-20-24-8-4-3-5-9-24/h3-14H,15-20H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.438 kcal/mol

Physical Properties
Molecular Weight: 387.547 g/mol	logS: -5.5552	SlogP: 4.32034	Reactive groups: 0

Topological Properties
Globularity: 0.0366794	Sterimol/B1: 2.64841	Sterimol/B2: 4.15801	Sterimol/B3: 5.00321
Sterimol/B4: 5.48612	Sterimol/L: 23.2593

Surface and Volume Properties
Accessible surface: 726.404	Positive charged surface: 484.809	Negative charged surface: 241.595	Volume: 420.5
Hydrophobic surface: 689.995	Hydrophilic surface: 36.409

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00690706
CHEMBRIDGE-ZINC01226249