MMsINC Database Search


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MMsINC code: MMs02820239

Type: Neutral
Formula: C₂₀H₂₀N₂

SMILES:

n1(c2c(cccc2)cc1)CCCCn1c2c(cccc2)cc1

InChI:

InChI=1/C20H20N2/c1-3-9-19-17(7-1)11-15-21(19)13-5-6-14-22-16-12-18-8-2-4-10-20(18)22/h1-4,7-12,15-16H,5-6,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3712 kcal/mol

Physical Properties
Molecular Weight: 288.394 g/mol	logS: -3.95058	SlogP: 5.6092	Reactive groups: 0

Topological Properties
Globularity: 0.0292827	Sterimol/B1: 2.70237	Sterimol/B2: 2.97069	Sterimol/B3: 3.52969
Sterimol/B4: 6.56658	Sterimol/L: 17.0324

Surface and Volume Properties
Accessible surface: 573.145	Positive charged surface: 330.947	Negative charged surface: 230.885	Volume: 309.75
Hydrophobic surface: 540.428	Hydrophilic surface: 32.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.