MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00108117

Type: Ionized
Formula: C₂₂H₃₀N₃+

SMILES:

[NH+]1(CCN(CC1)Cc1cccnc1)C1CCC(CC1)c1ccccc1

InChI:

InChI=1/C22H29N3/c1-2-6-20(7-3-1)21-8-10-22(11-9-21)25-15-13-24(14-16-25)18-19-5-4-12-23-17-19/h1-7,12,17,21-22H,8-11,13-16,18H2/p+1/t21-,22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6274 kcal/mol

Physical Properties
Molecular Weight: 336.503 g/mol	logS: -2.99383	SlogP: 2.7749	Reactive groups: 0

Topological Properties
Globularity: 0.0572571	Sterimol/B1: 3.37332	Sterimol/B2: 3.92433	Sterimol/B3: 3.98389
Sterimol/B4: 5.08445	Sterimol/L: 19.8481

Surface and Volume Properties
Accessible surface: 639.499	Positive charged surface: 485.892	Negative charged surface: 153.608	Volume: 364.875
Hydrophobic surface: 597.465	Hydrophilic surface: 42.034

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

search links for this molecule:

Parent related molecule:

MMs00108115
ASINEX-ZINC00283626