MMsINC Database Search


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MMsINC code: MMs02162840

Type: Neutral
Formula: C₁₁H₁₉N₃+2

SMILES:

[nH+]1cccc(C[NH2+]C)c1N1CCCC1

InChI:

InChI=1/C11H17N3/c1-12-9-10-5-4-6-13-11(10)14-7-2-3-8-14/h4-6,12H,2-3,7-9H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0728 kcal/mol

Physical Properties
Molecular Weight: 193.294 g/mol	logS: -0.60951	SlogP: 0.0605	Reactive groups: 0

Topological Properties
Globularity: 0.179174	Sterimol/B1: 2.03664	Sterimol/B2: 3.09242	Sterimol/B3: 3.77228
Sterimol/B4: 8.69709	Sterimol/L: 10.1652

Surface and Volume Properties
Accessible surface: 423.899	Positive charged surface: 370.077	Negative charged surface: 53.8221	Volume: 214
Hydrophobic surface: 315.254	Hydrophilic surface: 108.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs02162841
MAYBRIDGE-ZINC04277397