MMsINC Database Search


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MMsINC code: MMs03110123

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1nc(NCc2cc(ccc2)C)ccn1

InChI:

InChI=1/C21H22N4O/c1-15-5-4-6-16(13-15)14-23-19-11-12-22-20(24-19)17-7-9-18(10-8-17)21(26)25(2)3/h4-13H,14H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2799 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -5.36308	SlogP: 4.03232	Reactive groups: 0

Topological Properties
Globularity: 0.04055	Sterimol/B1: 2.25364	Sterimol/B2: 2.47484	Sterimol/B3: 5.92924
Sterimol/B4: 8.76272	Sterimol/L: 19.0835

Surface and Volume Properties
Accessible surface: 655.344	Positive charged surface: 456.154	Negative charged surface: 194.368	Volume: 350.375
Hydrophobic surface: 566.232	Hydrophilic surface: 89.112

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.