MMsINC Database Search


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MMsINC code: MMs03022824

Type: Ionized
Formula: C₁₁H₂₀N₃+

SMILES:

[NH+](CCNc1ncccc1)(CC)CC

InChI:

InChI=1/C11H19N3/c1-3-14(4-2)10-9-13-11-7-5-6-8-12-11/h5-8H,3-4,9-10H2,1-2H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2552 kcal/mol

Physical Properties
Molecular Weight: 194.302 g/mol	logS: -0.76238	SlogP: 0.4182	Reactive groups: 0

Topological Properties
Globularity: 0.0768627	Sterimol/B1: 2.41198	Sterimol/B2: 3.27058	Sterimol/B3: 3.52976
Sterimol/B4: 6.23795	Sterimol/L: 13.7992

Surface and Volume Properties
Accessible surface: 457.122	Positive charged surface: 349.253	Negative charged surface: 107.869	Volume: 220.125
Hydrophobic surface: 354.353	Hydrophilic surface: 102.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03022823
PUBCHEM-ZINC03614989