MMsINC Database Search


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MMsINC code: MMs00321798

Type: Neutral
Formula: C₂₀H₂₃N₅O₂

SMILES:

O=C1N(CC(C)=C)C(=O)N(c2nc3n(c12)CCCN3c1ccccc1C)C

InChI:

InChI=1/C20H23N5O2/c1-13(2)12-25-18(26)16-17(22(4)20(25)27)21-19-23(10-7-11-24(16)19)15-9-6-5-8-14(15)3/h5-6,8-9H,1,7,10-12H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4222 kcal/mol

Physical Properties
Molecular Weight: 365.437 g/mol	logS: -4.0656	SlogP: 3.58782	Reactive groups: 0

Topological Properties
Globularity: 0.107257	Sterimol/B1: 2.28583	Sterimol/B2: 5.02092	Sterimol/B3: 6.07236
Sterimol/B4: 6.21233	Sterimol/L: 16.109

Surface and Volume Properties
Accessible surface: 613.031	Positive charged surface: 427.941	Negative charged surface: 185.09	Volume: 355.75
Hydrophobic surface: 502.29	Hydrophilic surface: 110.741

Pharmacophoric Properties
Hydrogen bond donors: 0	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.