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MMsINC code: MMs00506447

Type: Ionized
Formula: C₂₆H₃₀N₃O₂+

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CC[NH+]2CCN(CC2)c2ccccc2)cc1

InChI:

InChI=1/C26H29N3O2/c30-26(15-16-28-17-19-29(20-18-28)24-9-5-2-6-10-24)27-23-11-13-25(14-12-23)31-21-22-7-3-1-4-8-22/h1-14H,15-21H2,(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.803 kcal/mol

Physical Properties
Molecular Weight: 416.545 g/mol	logS: -5.03126	SlogP: 3.2657	Reactive groups: 0

Topological Properties
Globularity: 0.0217337	Sterimol/B1: 2.3989	Sterimol/B2: 4.18128	Sterimol/B3: 4.48492
Sterimol/B4: 4.88804	Sterimol/L: 26.7938

Surface and Volume Properties
Accessible surface: 780.354	Positive charged surface: 518.203	Negative charged surface: 262.151	Volume: 433.5
Hydrophobic surface: 697.264	Hydrophilic surface: 83.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00506446
CHEMBLOCK-ZINC00705435