MMsINC Database Search


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MMsINC code: MMs01816831

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O=C(NCc1ccc(cc1)C)c1c2nc3c(nc2n(CCCC)c1N)cccc3

InChI:

InChI=1/C23H25N5O/c1-3-4-13-28-21(24)19(23(29)25-14-16-11-9-15(2)10-12-16)20-22(28)27-18-8-6-5-7-17(18)26-20/h5-12H,3-4,13-14,24H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2482 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -6.0107	SlogP: 4.73802	Reactive groups: 0

Topological Properties
Globularity: 0.138689	Sterimol/B1: 2.25507	Sterimol/B2: 2.60396	Sterimol/B3: 7.00342
Sterimol/B4: 12.0515	Sterimol/L: 16.4691

Surface and Volume Properties
Accessible surface: 714.243	Positive charged surface: 460.812	Negative charged surface: 253.43	Volume: 386.25
Hydrophobic surface: 563.566	Hydrophilic surface: 150.677

Pharmacophoric Properties
Hydrogen bond donors: 2	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.