MMsINC Database Search


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MMsINC code: MMs01734420

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N(C)C)c1ccc(Nc2cc(nc3c2cc(cc3C)C)C)cc1

InChI:

InChI=1/C21H23N3O/c1-13-10-14(2)20-18(11-13)19(12-15(3)22-20)23-17-8-6-16(7-9-17)21(25)24(4)5/h6-12H,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.869 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.58166	SlogP: 4.60546	Reactive groups: 0

Topological Properties
Globularity: 0.0390112	Sterimol/B1: 2.18777	Sterimol/B2: 3.51461	Sterimol/B3: 3.86833
Sterimol/B4: 8.97594	Sterimol/L: 17.795

Surface and Volume Properties
Accessible surface: 624.182	Positive charged surface: 429.281	Negative charged surface: 189.367	Volume: 342
Hydrophobic surface: 567.549	Hydrophilic surface: 56.633

Pharmacophoric Properties
Hydrogen bond donors: 1	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.