MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01986562

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1CN(C(N)=C1C=1NC(=O)c2cc(ccc2N=1)C)c1ccc(cc1)CC

InChI:

InChI=1/C21H20N4O2/c1-3-13-5-7-14(8-6-13)25-11-17(26)18(19(25)22)20-23-16-9-4-12(2)10-15(16)21(27)24-20/h4-10H,3,11,22H2,1-2H3,(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0941 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -6.18473	SlogP: 2.59039	Reactive groups: 1

Topological Properties
Globularity: 0.0252536	Sterimol/B1: 2.41449	Sterimol/B2: 2.88703	Sterimol/B3: 4.00149
Sterimol/B4: 8.08846	Sterimol/L: 18.9872

Surface and Volume Properties
Accessible surface: 629.175	Positive charged surface: 396.548	Negative charged surface: 232.626	Volume: 343.625
Hydrophobic surface: 445.111	Hydrophilic surface: 184.064

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.