MMsINC Database Search


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MMsINC code: MMs01180127

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(N(Cc1nccn1C)c1cc(ccc1)-c1ccccc1)c1n(cnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=221.202 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -4.42436	SlogP: 4.6524	Reactive groups: 0

Topological Properties
Globularity: 0.0772609	Sterimol/B1: 2.46809	Sterimol/B2: 5.10362	Sterimol/B3: 5.50654
Sterimol/B4: 6.89314	Sterimol/L: 15.5165

Surface and Volume Properties
Accessible surface: 586.035	Positive charged surface: 383.381	Negative charged surface: 192.765	Volume: 356.875
Hydrophobic surface: 509.274	Hydrophilic surface: 76.761

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.