MMsINC Database Search


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MMsINC code: MMs00100847

Type: Tautomer
Formula: C₁₉H₂₂N₂

SMILES:

N1c2c(cccc2)C(N2CCCCC2)Cc2c1cccc2

InChI:

InChI=1/C19H22N2/c1-6-12-21(13-7-1)19-14-15-8-2-4-10-17(15)20-18-11-5-3-9-16(18)19/h2-5,8-11,19-20H,1,6-7,12-14H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3642 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -3.81467	SlogP: 4.60877	Reactive groups: 0

Topological Properties
Globularity: 0.130291	Sterimol/B1: 2.43864	Sterimol/B2: 2.96803	Sterimol/B3: 4.06327
Sterimol/B4: 9.27064	Sterimol/L: 13.8817

Surface and Volume Properties
Accessible surface: 510.829	Positive charged surface: 347.251	Negative charged surface: 163.578	Volume: 293.125
Hydrophobic surface: 492.774	Hydrophilic surface: 18.055

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

MMs00100846
ASINEX-ZINC00256651