MMsINC Database Search


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MMsINC code: MMs03099865

Type: Ionized
Formula: C₂₁H₂₈N₂+2

SMILES:

[NH+]1(CC2(CC1)CC[NH+](C2)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H26N2/c1-3-7-19(8-4-1)15-22-13-11-21(17-22)12-14-23(18-21)16-20-9-5-2-6-10-20/h1-10H,11-18H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3817 kcal/mol

Physical Properties
Molecular Weight: 308.469 g/mol	logS: -3.52545	SlogP: 1.4832	Reactive groups: 0

Topological Properties
Globularity: 0.0683387	Sterimol/B1: 3.35613	Sterimol/B2: 3.47456	Sterimol/B3: 4.15272
Sterimol/B4: 5.37057	Sterimol/L: 18.6669

Surface and Volume Properties
Accessible surface: 596.63	Positive charged surface: 426.99	Negative charged surface: 169.64	Volume: 343.5
Hydrophobic surface: 555.161	Hydrophilic surface: 41.469

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

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:

MMs03099864
PUBCHEM-ZINC04203919