MMsINC Database Search


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MMsINC code: MMs02848441

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

n1c2c(ccc1)C(N)c1c(CC2)cccc1

InChI:

InChI=1/C14H14N2/c15-14-11-5-2-1-4-10(11)7-8-13-12(14)6-3-9-16-13/h1-6,9,14H,7-8,15H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2019 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -1.93138	SlogP: 2.32374	Reactive groups: 0

Topological Properties
Globularity: 0.0435525	Sterimol/B1: 2.80969	Sterimol/B2: 3.08297	Sterimol/B3: 4.28761
Sterimol/B4: 4.33885	Sterimol/L: 12.7314

Surface and Volume Properties
Accessible surface: 410.358	Positive charged surface: 265.163	Negative charged surface: 145.195	Volume: 214.75
Hydrophobic surface: 359.111	Hydrophilic surface: 51.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.