MMsINC Database Search


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MMsINC code: MMs02857415

Type: Neutral
Formula: C₂₀H₂₀N₂

SMILES:

n1c(cc(nc1CCCC)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H20N2/c1-2-3-14-20-21-18(16-10-6-4-7-11-16)15-19(22-20)17-12-8-5-9-13-17/h4-13,15H,2-3,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1944 kcal/mol

Physical Properties
Molecular Weight: 288.394 g/mol	logS: -6.3026	SlogP: 5.15317	Reactive groups: 0

Topological Properties
Globularity: 0.0482161	Sterimol/B1: 2.07062	Sterimol/B2: 4.27047	Sterimol/B3: 7.36002
Sterimol/B4: 7.36782	Sterimol/L: 14.2991

Surface and Volume Properties
Accessible surface: 583.437	Positive charged surface: 342.466	Negative charged surface: 230.613	Volume: 307.625
Hydrophobic surface: 536.232	Hydrophilic surface: 47.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.