MMsINC Database Search


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MMsINC code: MMs01183577

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(N(Cc1cccnc1)Cc1n(nc(c1)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C22H21N5O/c1-16-12-19(26(2)25-16)15-27(14-17-6-4-10-23-13-17)22(28)20-9-3-7-18-8-5-11-24-21(18)20/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.075 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -3.08758	SlogP: 4.40632	Reactive groups: 0

Topological Properties
Globularity: 0.0981599	Sterimol/B1: 2.39751	Sterimol/B2: 2.79466	Sterimol/B3: 4.20315
Sterimol/B4: 10.6346	Sterimol/L: 15.3549

Surface and Volume Properties
Accessible surface: 620.076	Positive charged surface: 413.289	Negative charged surface: 201.251	Volume: 362.5
Hydrophobic surface: 536.273	Hydrophilic surface: 83.803

Pharmacophoric Properties
Hydrogen bond donors: 0	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.