MMsINC Database Search


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MMsINC code: MMs01176691

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(N(Cc1cc2c(nc1)cccc2)CCCC)c1cc2nccnc2cc1

InChI:

InChI=1/C23H22N4O/c1-2-3-12-27(16-17-13-18-6-4-5-7-20(18)26-15-17)23(28)19-8-9-21-22(14-19)25-11-10-24-21/h4-11,13-15H,2-3,12,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.894 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -4.12486	SlogP: 4.8869	Reactive groups: 0

Topological Properties
Globularity: 0.0737184	Sterimol/B1: 2.29732	Sterimol/B2: 3.91981	Sterimol/B3: 3.96383
Sterimol/B4: 9.87277	Sterimol/L: 17.3053

Surface and Volume Properties
Accessible surface: 633.208	Positive charged surface: 427.266	Negative charged surface: 201.634	Volume: 368.25
Hydrophobic surface: 526.312	Hydrophilic surface: 106.896

Pharmacophoric Properties
Hydrogen bond donors: 0	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.