MMsINC Database Search


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MMsINC code: MMs02620716

Type: Neutral
Formula: C₁₁H₁₃N₂+

SMILES:

[N+]12=C(Nc3c(C1)cccc3)CCC2

InChI:

InChI=1/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9381 kcal/mol

Physical Properties
Molecular Weight: 173.239 g/mol	logS: -1.90629	SlogP: 2.0833	Reactive groups: 0

Topological Properties
Globularity: 0.047948	Sterimol/B1: 2.8483	Sterimol/B2: 3.04976	Sterimol/B3: 3.28569
Sterimol/B4: 4.60873	Sterimol/L: 11.9055

Surface and Volume Properties
Accessible surface: 379.713	Positive charged surface: 278.427	Negative charged surface: 101.287	Volume: 181
Hydrophobic surface: 327.212	Hydrophilic surface: 52.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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: no related molecules available.