MMsINC Database Search


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MMsINC code: MMs03028408

Type: Ionized
Formula: C₂₁H₃₀N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)CCc1ccccc1)C(Cc1ccccc1)C

InChI:

InChI=1/C21H28N2/c1-19(18-21-10-6-3-7-11-21)23-16-14-22(15-17-23)13-12-20-8-4-2-5-9-20/h2-11,19H,12-18H2,1H3/p+2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.4 kcal/mol

Physical Properties
Molecular Weight: 310.485 g/mol	logS: -3.47233	SlogP: 0.64364	Reactive groups: 0

Topological Properties
Globularity: 0.0462412	Sterimol/B1: 2.16675	Sterimol/B2: 3.45383	Sterimol/B3: 3.6402
Sterimol/B4: 5.82987	Sterimol/L: 20.7627

Surface and Volume Properties
Accessible surface: 626.158	Positive charged surface: 439.101	Negative charged surface: 187.057	Volume: 355.75
Hydrophobic surface: 573.696	Hydrophilic surface: 52.462

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

search links for this molecule:

Parent related molecule:

MMs03028407
PUBCHEM-ZINC03632957