MMsINC Database Search


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MMsINC code: MMs03212223

Type: Ionized
Formula: C₂₃H₂₇N₂+

SMILES:

[NH+](CC(N(Cc1ccccc1)c1ccccc1)c1ccccc1)(C)C

InChI:

InChI=1/C23H26N2/c1-24(2)19-23(21-14-8-4-9-15-21)25(22-16-10-5-11-17-22)18-20-12-6-3-7-13-20/h3-17,23H,18-19H2,1-2H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.112 kcal/mol

Physical Properties
Molecular Weight: 331.483 g/mol	logS: -4.72159	SlogP: 3.9409	Reactive groups: 0

Topological Properties
Globularity: 0.264761	Sterimol/B1: 2.85431	Sterimol/B2: 3.95927	Sterimol/B3: 6.41327
Sterimol/B4: 9.5522	Sterimol/L: 13.4403

Surface and Volume Properties
Accessible surface: 600.354	Positive charged surface: 428.255	Negative charged surface: 172.099	Volume: 371.625
Hydrophobic surface: 550.576	Hydrophilic surface: 49.778

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

MMs03212222
PUBCHEM-ZINC05140473