MMsINC Database Search


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MMsINC code: MMs01176126

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(N(Cc1ccc(cc1)-c1ccccc1)Cc1[nH]ccn1)c1ccncc1

InChI:

InChI=1/C23H20N4O/c28-23(21-10-12-24-13-11-21)27(17-22-25-14-15-26-22)16-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-15H,16-17H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.993 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -4.5651	SlogP: 4.8471	Reactive groups: 0

Topological Properties
Globularity: 0.0842288	Sterimol/B1: 3.84941	Sterimol/B2: 4.7303	Sterimol/B3: 4.74812
Sterimol/B4: 6.24405	Sterimol/L: 17.863

Surface and Volume Properties
Accessible surface: 626.926	Positive charged surface: 384.672	Negative charged surface: 231.977	Volume: 365.125
Hydrophobic surface: 531.451	Hydrophilic surface: 95.475

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.