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MMsINC code: MMs03311993

Type: Ionized
Formula: C₂₁H₃₂N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccc(cc1)CC)CC1C2CC(C1)C=C2

InChI:

InChI=1/C21H30N2/c1-2-17-3-5-18(6-4-17)15-22-9-11-23(12-10-22)16-21-14-19-7-8-20(21)13-19/h3-8,19-21H,2,9-16H2,1H3/p+2/t19-,20+,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.375 kcal/mol

Physical Properties
Molecular Weight: 312.501 g/mol	logS: -3.66665	SlogP: 1.01097	Reactive groups: 0

Topological Properties
Globularity: 0.0527263	Sterimol/B1: 3.39713	Sterimol/B2: 3.56378	Sterimol/B3: 3.9703
Sterimol/B4: 4.90908	Sterimol/L: 19.9333

Surface and Volume Properties
Accessible surface: 619.612	Positive charged surface: 488.68	Negative charged surface: 130.931	Volume: 353.875
Hydrophobic surface: 530.202	Hydrophilic surface: 89.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 3

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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Parent related molecule:

MMs03311992
PUBCHEM-ZINC05576214