MMsINC Database Search


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MMsINC code: MMs00961869

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

[nH]1c2c(CCCC2N2CCc3c2cccc3)c2cc(ccc12)C

InChI:

InChI=1/C21H22N2/c1-14-9-10-18-17(13-14)16-6-4-8-20(21(16)22-18)23-12-11-15-5-2-3-7-19(15)23/h2-3,5,7,9-10,13,20,22H,4,6,8,11-12H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.521 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -4.76821	SlogP: 5.01186	Reactive groups: 0

Topological Properties
Globularity: 0.177067	Sterimol/B1: 3.0946	Sterimol/B2: 4.81156	Sterimol/B3: 5.02759
Sterimol/B4: 5.12976	Sterimol/L: 14.8575

Surface and Volume Properties
Accessible surface: 537.794	Positive charged surface: 364.515	Negative charged surface: 169.641	Volume: 313.625
Hydrophobic surface: 502.133	Hydrophilic surface: 35.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.