MMsINC Database Search


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MMsINC code: MMs00705516

Type: Tautomer
Formula: C₂₈H₂₁N₃

SMILES:

n1c2n(cc1-c1ccc(cc1)-c1ccccc1)-c1c(N2Cc2ccccc2)cccc1

InChI:

InChI=1/C28H21N3/c1-3-9-21(10-4-1)19-30-26-13-7-8-14-27(26)31-20-25(29-28(30)31)24-17-15-23(16-18-24)22-11-5-2-6-12-22/h1-18,20H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.959 kcal/mol

Physical Properties
Molecular Weight: 399.497 g/mol	logS: -9.00394	SlogP: 7.1244	Reactive groups: 0

Topological Properties
Globularity: 0.0315472	Sterimol/B1: 2.22762	Sterimol/B2: 2.26739	Sterimol/B3: 5.23405
Sterimol/B4: 9.99875	Sterimol/L: 19.434

Surface and Volume Properties
Accessible surface: 694.732	Positive charged surface: 354.401	Negative charged surface: 329.433	Volume: 404.75
Hydrophobic surface: 656.147	Hydrophilic surface: 38.585

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

search links for this molecule:

Parent related molecule:

MMs00705515
CHEMBRIDGE-ZINC02260548