MMsINC Database Search


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MMsINC code: MMs02478614

Type: Neutral
Formula: C₂₀H₂₃N₂+

SMILES:

[n+]1(c-2n(c3c1cccc3)C(Cc1c-2cccc1)CCCC)C

InChI:

InChI=1/C20H23N2/c1-3-4-10-16-14-15-9-5-6-11-17(15)20-21(2)18-12-7-8-13-19(18)22(16)20/h5-9,11-13,16H,3-4,10,14H2,1-2H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1645 kcal/mol

Physical Properties
Molecular Weight: 291.418 g/mol	logS: -5.99716	SlogP: 4.87487	Reactive groups: 0

Topological Properties
Globularity: 0.104724	Sterimol/B1: 2.53585	Sterimol/B2: 4.40157	Sterimol/B3: 4.83985
Sterimol/B4: 8.22335	Sterimol/L: 13.8503

Surface and Volume Properties
Accessible surface: 548.869	Positive charged surface: 375.445	Negative charged surface: 173.424	Volume: 310.75
Hydrophobic surface: 487.594	Hydrophilic surface: 61.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

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Ions/Tautomers related molecules: no related molecules available.