MMsINC Database Search


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MMsINC code: MMs01021329

Type: Neutral
Formula: C₂₀H₂₃N₅O₂

SMILES:

O=C1N(N=Cn2c1ccc2)CC(=O)N1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C20H23N5O2/c1-15-5-3-6-17(16(15)2)22-9-11-23(12-10-22)19(26)13-25-20(27)18-7-4-8-24(18)14-21-25/h3-8,14H,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.158 kcal/mol

Physical Properties
Molecular Weight: 365.437 g/mol	logS: -3.12585	SlogP: 1.70094	Reactive groups: 0

Topological Properties
Globularity: 0.0375139	Sterimol/B1: 3.2515	Sterimol/B2: 3.80001	Sterimol/B3: 4.03636
Sterimol/B4: 5.2424	Sterimol/L: 19.7198

Surface and Volume Properties
Accessible surface: 631.463	Positive charged surface: 408.496	Negative charged surface: 222.967	Volume: 352.25
Hydrophobic surface: 488.698	Hydrophilic surface: 142.765

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.