MMsINC Database Search


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MMsINC code: MMs03454077

Type: Ionized
Formula: C₁₅H₂₄N₃+

SMILES:

[NH2+]1CCCCC1C1NC(CCC1)c1ncccc1

InChI:

InChI=1/C15H23N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1,3,6,10,13-15,17-18H,2,4-5,7-9,11H2/p+1/t13-,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8358 kcal/mol

Physical Properties
Molecular Weight: 246.378 g/mol	logS: -1.27101	SlogP: 1.4762	Reactive groups: 0

Topological Properties
Globularity: 0.0928802	Sterimol/B1: 2.85197	Sterimol/B2: 3.21191	Sterimol/B3: 4.81461
Sterimol/B4: 6.71442	Sterimol/L: 14.484

Surface and Volume Properties
Accessible surface: 503.943	Positive charged surface: 410.03	Negative charged surface: 93.9132	Volume: 266.75
Hydrophobic surface: 459.825	Hydrophilic surface: 44.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03454076
PUBCHEM-ZINC05940771