MMsINC Database Search


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MMsINC code: MMs02257466

Type: Neutral
Formula: C₂₀H₁₇N

SMILES:

Nc1c2c(c3cc(c4c(c3c1)cccc4)CC)cccc2

InChI:

InChI=1/C20H17N/c1-2-13-11-18-16-9-5-6-10-17(16)20(21)12-19(18)15-8-4-3-7-14(13)15/h3-12H,2,21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.733 kcal/mol

Physical Properties
Molecular Weight: 271.363 g/mol	logS: -7.72854	SlogP: 5.29077	Reactive groups: 0

Topological Properties
Globularity: 0.0246013	Sterimol/B1: 2.09177	Sterimol/B2: 2.38184	Sterimol/B3: 3.47806
Sterimol/B4: 7.99657	Sterimol/L: 13.649

Surface and Volume Properties
Accessible surface: 503.426	Positive charged surface: 267.503	Negative charged surface: 198.87	Volume: 280.375
Hydrophobic surface: 428.679	Hydrophilic surface: 74.747

Pharmacophoric Properties
Hydrogen bond donors: 1	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.