MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02887825

Type: Neutral
Formula: C₂₀H₂₃N₅O₄

SMILES:

O(CC(=O)N1CCCCC1)c1ccc(cc1)-c1[nH]c2c(n1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C20H23N5O4/c1-23-18-16(19(27)24(2)20(23)28)21-17(22-18)13-6-8-14(9-7-13)29-12-15(26)25-10-4-3-5-11-25/h6-9H,3-5,10-12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0729 kcal/mol

Physical Properties
Molecular Weight: 397.435 g/mol	logS: -4.35109	SlogP: 2.1098	Reactive groups: 0

Topological Properties
Globularity: 0.0108717	Sterimol/B1: 2.54703	Sterimol/B2: 2.82953	Sterimol/B3: 3.26962
Sterimol/B4: 7.10899	Sterimol/L: 20.9823

Surface and Volume Properties
Accessible surface: 670.027	Positive charged surface: 486.797	Negative charged surface: 183.23	Volume: 366.375
Hydrophobic surface: 517.274	Hydrophilic surface: 152.753

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.