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MMsINC code: MMs02891055

Type: Ionized
Formula: C₂₆H₂₆N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C26H25N3O/c30-26(24-19-22-13-7-8-14-23(22)27-24)29-17-15-28(16-18-29)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,25,27H,15-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2425 kcal/mol

Physical Properties
Molecular Weight: 396.514 g/mol	logS: -5.42598	SlogP: 3.3937	Reactive groups: 0

Topological Properties
Globularity: 0.0863376	Sterimol/B1: 2.546	Sterimol/B2: 3.89885	Sterimol/B3: 3.91833
Sterimol/B4: 9.38213	Sterimol/L: 18.7358

Surface and Volume Properties
Accessible surface: 701.427	Positive charged surface: 425.213	Negative charged surface: 271.205	Volume: 410.125
Hydrophobic surface: 637.721	Hydrophilic surface: 63.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02891054
PUBCHEM-ZINC02512143