MMsINC Database Search


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MMsINC code: MMs00407998

Type: Neutral
Formula: C₂₀H₂₅N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC(=O)Nc1c(cccc1CC)CC)C

InChI:

InChI=1/C20H25N5O3/c1-5-13-8-7-9-14(6-2)16(13)22-15(26)10-11-25-12-21-18-17(25)19(27)24(4)20(28)23(18)3/h7-9,12H,5-6,10-11H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1953 kcal/mol

Physical Properties
Molecular Weight: 383.452 g/mol	logS: -3.91806	SlogP: 2.94484	Reactive groups: 0

Topological Properties
Globularity: 0.0482743	Sterimol/B1: 2.11507	Sterimol/B2: 2.28404	Sterimol/B3: 5.24091
Sterimol/B4: 8.73495	Sterimol/L: 17.7026

Surface and Volume Properties
Accessible surface: 656.606	Positive charged surface: 480.654	Negative charged surface: 175.952	Volume: 368
Hydrophobic surface: 500.214	Hydrophilic surface: 156.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.