MMsINC Database Search


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MMsINC code: MMs01964729

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O(C)c1ccc(-n2c3N=CN(Cc4cccnc4)C(=N)c3c(C)c2C)cc1

InChI:

InChI=1/C21H21N5O/c1-14-15(2)26(17-6-8-18(27-3)9-7-17)21-19(14)20(22)25(13-24-21)12-16-5-4-10-23-11-16/h4-11,13,22H,12H2,1-3H3/b22-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.65 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -3.68885	SlogP: 4.26511	Reactive groups: 0

Topological Properties
Globularity: 0.149392	Sterimol/B1: 2.29443	Sterimol/B2: 3.89843	Sterimol/B3: 4.98909
Sterimol/B4: 9.42774	Sterimol/L: 15.7759

Surface and Volume Properties
Accessible surface: 627.024	Positive charged surface: 432.777	Negative charged surface: 194.247	Volume: 355.5
Hydrophobic surface: 525.109	Hydrophilic surface: 101.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.