MMsINC Database Search


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MMsINC code: MMs03937456

Type: Neutral
Formula: C₂₀H₂₁N

SMILES:

N\1(c2c(cccc2)C(C)(C)/C/1=C/C=C/c1ccccc1)C

InChI:

InChI=1/C20H21N/c1-20(2)17-13-7-8-14-18(17)21(3)19(20)15-9-12-16-10-5-4-6-11-16/h4-15H,1-3H3/b12-9+,19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.771 kcal/mol

Physical Properties
Molecular Weight: 275.395 g/mol	logS: -5.05824	SlogP: 5.0113	Reactive groups: 0

Topological Properties
Globularity: 0.0351971	Sterimol/B1: 2.32757	Sterimol/B2: 2.43961	Sterimol/B3: 4.91479
Sterimol/B4: 6.90444	Sterimol/L: 16.5189

Surface and Volume Properties
Accessible surface: 541.168	Positive charged surface: 320.903	Negative charged surface: 220.265	Volume: 300.75
Hydrophobic surface: 507.002	Hydrophilic surface: 34.166

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.