MMsINC Database Search


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MMsINC code: MMs00151876

Type: Neutral
Formula: C₂₀H₂₃N₅O₃

SMILES:

O(CC)c1ccc(N2C(=O)C(N3CCN(CC3)c3ncccn3)CC2=O)cc1

InChI:

InChI=1/C20H23N5O3/c1-2-28-16-6-4-15(5-7-16)25-18(26)14-17(19(25)27)23-10-12-24(13-11-23)20-21-8-3-9-22-20/h3-9,17H,2,10-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.709 kcal/mol

Physical Properties
Molecular Weight: 381.436 g/mol	logS: -3.54972	SlogP: 1.3294	Reactive groups: 0

Topological Properties
Globularity: 0.0608797	Sterimol/B1: 3.16918	Sterimol/B2: 3.18944	Sterimol/B3: 4.49282
Sterimol/B4: 8.14743	Sterimol/L: 19.3571

Surface and Volume Properties
Accessible surface: 646.525	Positive charged surface: 469.857	Negative charged surface: 176.668	Volume: 360.625
Hydrophobic surface: 521.257	Hydrophilic surface: 125.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.