MMsINC Database Search


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MMsINC code: MMs01554731

Type: Neutral
Formula: C₂₀H₂₅N₅O₄

SMILES:

O1CCCC1Cn1c(C)c(cc1C)C(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C20H25N5O4/c1-12-8-15(13(2)25(12)9-14-6-5-7-29-14)16(26)10-24-11-21-18-17(24)19(27)23(4)20(28)22(18)3/h8,11,14H,5-7,9-10H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8965 kcal/mol

Physical Properties
Molecular Weight: 399.451 g/mol	logS: -2.44661	SlogP: 2.53794	Reactive groups: 0

Topological Properties
Globularity: 0.0852017	Sterimol/B1: 2.42226	Sterimol/B2: 2.44979	Sterimol/B3: 6.24804
Sterimol/B4: 7.69361	Sterimol/L: 17.824

Surface and Volume Properties
Accessible surface: 669.959	Positive charged surface: 519.386	Negative charged surface: 150.573	Volume: 379.5
Hydrophobic surface: 553.9	Hydrophilic surface: 116.059

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.