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MMsINC code: MMs01218309

Type: Ionized
Formula: C₂₀H₂₉N₄O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1cnn(c1CCC)-c1ccc(cc1)C

InChI:

InChI=1/C20H28N4O/c1-4-6-19-18(20(25)23-13-11-22(5-2)12-14-23)15-21-24(19)17-9-7-16(3)8-10-17/h7-10,15H,4-6,11-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2092 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -3.43278	SlogP: 1.49379	Reactive groups: 0

Topological Properties
Globularity: 0.0848949	Sterimol/B1: 2.39442	Sterimol/B2: 2.98153	Sterimol/B3: 5.24215
Sterimol/B4: 8.66432	Sterimol/L: 18.0625

Surface and Volume Properties
Accessible surface: 635.164	Positive charged surface: 466.891	Negative charged surface: 168.272	Volume: 363.625
Hydrophobic surface: 527.643	Hydrophilic surface: 107.521

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01218308
COMGENEX-ZINC06870309