MMsINC Database Search


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MMsINC code: MMs03411452

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O=C1N(c2cccnc2N(c2ncc(cc12)CCc1cc(N)ccc1)CC)C

InChI:

InChI=1/C22H23N5O/c1-3-27-20-18(22(28)26(2)19-8-5-11-24-21(19)27)13-16(14-25-20)10-9-15-6-4-7-17(23)12-15/h4-8,11-14H,3,9-10,23H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.748 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -3.68683	SlogP: 3.59194	Reactive groups: 0

Topological Properties
Globularity: 0.0827062	Sterimol/B1: 2.21197	Sterimol/B2: 2.95318	Sterimol/B3: 6.64079
Sterimol/B4: 6.86694	Sterimol/L: 17.8347

Surface and Volume Properties
Accessible surface: 650.378	Positive charged surface: 457.906	Negative charged surface: 192.472	Volume: 367.75
Hydrophobic surface: 509.953	Hydrophilic surface: 140.425

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.