MMsINC Database Search


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MMsINC code: MMs02815357

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

n1cc2c(cc1)c(c1n(c3c(c1c2C)cccc3)CCCC)C

InChI:

InChI=1/C21H22N2/c1-4-5-12-23-19-9-7-6-8-17(19)20-14(2)18-13-22-11-10-16(18)15(3)21(20)23/h6-11,13H,4-5,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8126 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -5.7138	SlogP: 6.02604	Reactive groups: 0

Topological Properties
Globularity: 0.0677011	Sterimol/B1: 2.09737	Sterimol/B2: 4.43748	Sterimol/B3: 4.59314
Sterimol/B4: 8.5639	Sterimol/L: 13.9196

Surface and Volume Properties
Accessible surface: 541.478	Positive charged surface: 343.562	Negative charged surface: 176.396	Volume: 320
Hydrophobic surface: 501.348	Hydrophilic surface: 40.13

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.