MMsINC Database Search


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MMsINC code: MMs03452080

Type: Ionized
Formula: C₂₀H₂₁N₂+

SMILES:

[NH2+](Cc1ccccc1)C1C=2C(Nc3c1cccc3)=CCCC=2

InChI:

InChI=1/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-13,20-22H,5,7,14H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4233 kcal/mol

Physical Properties
Molecular Weight: 289.402 g/mol	logS: -4.1271	SlogP: 3.8828	Reactive groups: 0

Topological Properties
Globularity: 0.196619	Sterimol/B1: 2.9852	Sterimol/B2: 4.72955	Sterimol/B3: 4.76966
Sterimol/B4: 7.41709	Sterimol/L: 13.1138

Surface and Volume Properties
Accessible surface: 553.077	Positive charged surface: 358.9	Negative charged surface: 194.176	Volume: 308.375
Hydrophobic surface: 493.435	Hydrophilic surface: 59.642

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03452079
PUBCHEM-ZINC05934277