MMsINC Database Search


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MMsINC code: MMs02613433

Type: Neutral
Formula: C₂₃H₂₀N₄

SMILES:

n1c(cc(nc1-c1ncccc1)NCCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H20N4/c1-3-9-18(10-4-1)14-16-25-22-17-21(19-11-5-2-6-12-19)26-23(27-22)20-13-7-8-15-24-20/h1-13,15,17H,14,16H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6468 kcal/mol

Physical Properties
Molecular Weight: 352.441 g/mol	logS: -6.01633	SlogP: 4.86017	Reactive groups: 0

Topological Properties
Globularity: 0.0326835	Sterimol/B1: 3.61721	Sterimol/B2: 3.6177	Sterimol/B3: 6.04318
Sterimol/B4: 8.086	Sterimol/L: 18.2921

Surface and Volume Properties
Accessible surface: 675.461	Positive charged surface: 402.194	Negative charged surface: 267.025	Volume: 361
Hydrophobic surface: 597.163	Hydrophilic surface: 78.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.