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MMsINC code: MMs02616051

Type: Ionized
Formula: C₂₆H₃₇N₃O+2

SMILES:

O=C(NCCc1ccccc1)C1CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C26H35N3O/c30-26(27-16-11-22-7-3-1-4-8-22)24-12-19-29(20-13-24)25-14-17-28(18-15-25)21-23-9-5-2-6-10-23/h1-10,24-25H,11-21H2,(H,27,30)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4991 kcal/mol

Physical Properties
Molecular Weight: 407.602 g/mol	logS: -3.96862	SlogP: 1.15407	Reactive groups: 0

Topological Properties
Globularity: 0.0397283	Sterimol/B1: 3.71449	Sterimol/B2: 4.231	Sterimol/B3: 4.46596
Sterimol/B4: 4.90268	Sterimol/L: 24.4243

Surface and Volume Properties
Accessible surface: 765.831	Positive charged surface: 555.354	Negative charged surface: 210.476	Volume: 439.5
Hydrophobic surface: 690.215	Hydrophilic surface: 75.616

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

MMs02616050
PEAKDALE-ZINC04261628