MMsINC Database Search


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MMsINC code: MMs00939751

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O(C)c1cc(OC)ccc1Nc1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C21H21N5O2/c1-13-5-8-18(14(2)9-13)26-21-16(11-24-26)20(22-12-23-21)25-17-7-6-15(27-3)10-19(17)28-4/h5-12H,1-4H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.539 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -5.71956	SlogP: 4.19314	Reactive groups: 0

Topological Properties
Globularity: 0.0363011	Sterimol/B1: 2.99329	Sterimol/B2: 3.6332	Sterimol/B3: 4.56498
Sterimol/B4: 6.77696	Sterimol/L: 19.7768

Surface and Volume Properties
Accessible surface: 658.044	Positive charged surface: 478.988	Negative charged surface: 173.872	Volume: 359.625
Hydrophobic surface: 576.399	Hydrophilic surface: 81.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.