MMsINC Database Search


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MMsINC code: MMs01237156

Type: Neutral
Formula: C₂₄H₂₆N₄O

SMILES:

O=C1N(N(C)C(C)=C1\N=C\C=C\1/N(c2c(cccc2)C/1(C)C)C)c1ccccc1

InChI:

InChI=1/C24H26N4O/c1-17-22(23(29)28(27(17)5)18-11-7-6-8-12-18)25-16-15-21-24(2,3)19-13-9-10-14-20(19)26(21)4/h6-16H,1-5H3/b21-15-,25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.14 kcal/mol

Physical Properties
Molecular Weight: 386.499 g/mol	logS: -5.05482	SlogP: 4.4938	Reactive groups: 0

Topological Properties
Globularity: 0.0361541	Sterimol/B1: 1.969	Sterimol/B2: 3.30935	Sterimol/B3: 3.87916
Sterimol/B4: 9.35577	Sterimol/L: 17.788

Surface and Volume Properties
Accessible surface: 669.949	Positive charged surface: 442.371	Negative charged surface: 227.578	Volume: 394
Hydrophobic surface: 604.586	Hydrophilic surface: 65.363

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.