MMsINC Database Search


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MMsINC code: MMs00259263

Type: Tautomer
Formula: C₂₅H₂₇N₃

SMILES:

n1(c2c(c3c1cccc3)cccc2)CCCN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C25H27N3/c1-2-9-21(10-3-1)27-19-17-26(18-20-27)15-8-16-28-24-13-6-4-11-22(24)23-12-5-7-14-25(23)28/h1-7,9-14H,8,15-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.588 kcal/mol

Physical Properties
Molecular Weight: 369.512 g/mol	logS: -5.38572	SlogP: 5.2732	Reactive groups: 0

Topological Properties
Globularity: 0.0818408	Sterimol/B1: 2.2809	Sterimol/B2: 5.44955	Sterimol/B3: 5.76409
Sterimol/B4: 6.19598	Sterimol/L: 18.3069

Surface and Volume Properties
Accessible surface: 674.846	Positive charged surface: 425.082	Negative charged surface: 238.599	Volume: 388.125
Hydrophobic surface: 659.981	Hydrophilic surface: 14.865

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs00259262
ASINEX-ZINC01866635