MMsINC Database Search


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MMsINC code: MMs02826467

Type: Neutral
Formula: C₁₃H₁₈N₂

SMILES:

N=1c2c(CCCC=1NCCC)cccc2

InChI:

InChI=1/C13H18N2/c1-2-10-14-13-9-5-7-11-6-3-4-8-12(11)15-13/h3-4,6,8H,2,5,7,9-10H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1095 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -2.47828	SlogP: 3.05247	Reactive groups: 0

Topological Properties
Globularity: 0.0359578	Sterimol/B1: 2.83513	Sterimol/B2: 2.91994	Sterimol/B3: 4.23435
Sterimol/B4: 5.89303	Sterimol/L: 13.5734

Surface and Volume Properties
Accessible surface: 442.792	Positive charged surface: 316.45	Negative charged surface: 126.342	Volume: 219.75
Hydrophobic surface: 394.868	Hydrophilic surface: 47.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.