MMsINC Database Search


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MMsINC code: MMs01823421

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C22H23N5O/c1-15-7-8-17-16(13-15)20-21(25-17)22(24-14-23-20)27-11-9-26(10-12-27)18-5-3-4-6-19(18)28-2/h3-8,13-14,25H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.662 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -5.02668	SlogP: 3.75472	Reactive groups: 0

Topological Properties
Globularity: 0.0652295	Sterimol/B1: 3.79948	Sterimol/B2: 4.18667	Sterimol/B3: 4.52153
Sterimol/B4: 6.63319	Sterimol/L: 19.0466

Surface and Volume Properties
Accessible surface: 651.701	Positive charged surface: 466.52	Negative charged surface: 179.552	Volume: 362.875
Hydrophobic surface: 547.966	Hydrophilic surface: 103.735

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.