MMsINC Database Search


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MMsINC code: MMs01183881

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(N(Cc1[nH]ccn1)c1cc(ccc1)-c1ccccc1)c1n(nc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.272 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -4.67556	SlogP: 4.59122	Reactive groups: 0

Topological Properties
Globularity: 0.0561309	Sterimol/B1: 2.54283	Sterimol/B2: 4.62864	Sterimol/B3: 4.78224
Sterimol/B4: 7.23345	Sterimol/L: 16.9098

Surface and Volume Properties
Accessible surface: 623.634	Positive charged surface: 390.588	Negative charged surface: 223.357	Volume: 359.75
Hydrophobic surface: 533.332	Hydrophilic surface: 90.302

Pharmacophoric Properties
Hydrogen bond donors: 2	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.