MMsINC Database Search


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MMsINC code: MMs02621326

Type: Neutral
Formula: C₂₁H₂₅N₂+

SMILES:

[N+]1(CCc2n(c3c(c2C1)cccc3)Cc1ccccc1)(CC)C

InChI:

InChI=1/C21H25N2/c1-3-23(2)14-13-21-19(16-23)18-11-7-8-12-20(18)22(21)15-17-9-5-4-6-10-17/h4-12H,3,13-16H2,1-2H3/q+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.874 kcal/mol

Physical Properties
Molecular Weight: 305.445 g/mol	logS: -3.74176	SlogP: 4.74497	Reactive groups: 0

Topological Properties
Globularity: 0.115667	Sterimol/B1: 2.88834	Sterimol/B2: 4.28483	Sterimol/B3: 5.19793
Sterimol/B4: 6.73575	Sterimol/L: 14.815

Surface and Volume Properties
Accessible surface: 549.808	Positive charged surface: 371.051	Negative charged surface: 172.926	Volume: 328
Hydrophobic surface: 490.915	Hydrophilic surface: 58.893

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