MMsINC Database Search


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MMsINC code: MMs02255561

Type: Ionized
Formula: C₁₀H₁₈N₃+

SMILES:

[NH+](CCNc1nccc(c1)C)(C)C

InChI:

InChI=1/C10H17N3/c1-9-4-5-11-10(8-9)12-6-7-13(2)3/h4-5,8H,6-7H2,1-3H3,(H,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6607 kcal/mol

Physical Properties
Molecular Weight: 180.275 g/mol	logS: -0.58188	SlogP: -0.05358	Reactive groups: 0

Topological Properties
Globularity: 0.0390763	Sterimol/B1: 2.14699	Sterimol/B2: 2.6085	Sterimol/B3: 3.45659
Sterimol/B4: 6.10626	Sterimol/L: 13.7259

Surface and Volume Properties
Accessible surface: 435.511	Positive charged surface: 364.584	Negative charged surface: 70.9265	Volume: 204.375
Hydrophobic surface: 332.779	Hydrophilic surface: 102.732

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:

MMs02255559
NCID-ZINC01602786