MMsINC Database Search


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MMsINC code: MMs00863118

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O(C)c1cc(Nc2ncnc3n(ncc23)-c2ccc(cc2C)C)ccc1OC

InChI:

InChI=1/C21H21N5O2/c1-13-5-7-17(14(2)9-13)26-21-16(11-24-26)20(22-12-23-21)25-15-6-8-18(27-3)19(10-15)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)=137.212 kcal/mol

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

Topological Properties
Globularity: 0.0183303	Sterimol/B1: 2.62633	Sterimol/B2: 3.44544	Sterimol/B3: 3.58355
Sterimol/B4: 6.09259	Sterimol/L: 19.8498

Surface and Volume Properties
Accessible surface: 662.819	Positive charged surface: 480.782	Negative charged surface: 176.657	Volume: 361.125
Hydrophobic surface: 576.206	Hydrophilic surface: 86.613

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.