MMsINC Database Search


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MMsINC code: MMs01859580

Type: Neutral
Formula: C₂₂H₂₁N₅O₂

SMILES:

o1c2c(ncnc2Nc2ccc(N3CCN(CC3)C(=O)C)cc2)c2c1cccc2

InChI:

InChI=1/C22H21N5O2/c1-15(28)26-10-12-27(13-11-26)17-8-6-16(7-9-17)25-22-21-20(23-14-24-22)18-4-2-3-5-19(18)29-21/h2-9,14H,10-13H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.246 kcal/mol

Physical Properties
Molecular Weight: 387.443 g/mol	logS: -5.63032	SlogP: 3.7881	Reactive groups: 0

Topological Properties
Globularity: 0.0209673	Sterimol/B1: 2.1273	Sterimol/B2: 3.59865	Sterimol/B3: 4.46259
Sterimol/B4: 5.44077	Sterimol/L: 21.6102

Surface and Volume Properties
Accessible surface: 649.255	Positive charged surface: 437.802	Negative charged surface: 206.398	Volume: 366.25
Hydrophobic surface: 510.03	Hydrophilic surface: 139.225

Pharmacophoric Properties
Hydrogen bond donors: 1	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.