MMsINC Database Search


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MMsINC code: MMs02730338

Type: Neutral
Formula: C₂₂H₃₁N₅O₃

SMILES:

O(C)c1cc(OC)ccc1NC(=O)N1CCN(CC1)c1nc(nc(C)c1C(C)C)C

InChI:

InChI=1/C22H31N5O3/c1-14(2)20-15(3)23-16(4)24-21(20)26-9-11-27(12-10-26)22(28)25-18-8-7-17(29-5)13-19(18)30-6/h7-8,13-14H,9-12H2,1-6H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.935 kcal/mol

Physical Properties
Molecular Weight: 413.522 g/mol	logS: -4.00426	SlogP: 3.58814	Reactive groups: 0

Topological Properties
Globularity: 0.0907844	Sterimol/B1: 4.16005	Sterimol/B2: 4.95409	Sterimol/B3: 5.00173
Sterimol/B4: 5.42829	Sterimol/L: 20.458

Surface and Volume Properties
Accessible surface: 713.548	Positive charged surface: 556.457	Negative charged surface: 157.091	Volume: 406.25
Hydrophobic surface: 605.542	Hydrophilic surface: 108.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.