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MMsINC code: MMs02470131

Type: Ionized
Formula: C₂₅H₂₇N₂O+

SMILES:

O(N=C1CC([NH+](C)C(C1)c1ccccc1)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H26N2O/c1-27-24(21-13-7-3-8-14-21)17-23(18-25(27)22-15-9-4-10-16-22)26-28-19-20-11-5-2-6-12-20/h2-16,24-25H,17-19H2,1H3/p+1/t24-,25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1313 kcal/mol

Physical Properties
Molecular Weight: 371.504 g/mol	logS: -5.23932	SlogP: 4.8077	Reactive groups: 0

Topological Properties
Globularity: 0.196634	Sterimol/B1: 2.25089	Sterimol/B2: 6.25841	Sterimol/B3: 6.55055
Sterimol/B4: 6.97552	Sterimol/L: 16.2455

Surface and Volume Properties
Accessible surface: 682.983	Positive charged surface: 423.222	Negative charged surface: 259.762	Volume: 398
Hydrophobic surface: 645.487	Hydrophilic surface: 37.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02470130
NCID-ZINC05519505