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MMsINC code: MMs01028135

Type: Neutral
Formula: C₂₀H₂₃N₅O₂

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C20H23N5O2/c1-16(25-20(27)18-8-5-9-24(18)15-21-25)19(26)23-12-10-22(11-13-23)14-17-6-3-2-4-7-17/h2-9,15-16H,10-14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.795 kcal/mol

Physical Properties
Molecular Weight: 365.437 g/mol	logS: -2.76271	SlogP: 1.7346	Reactive groups: 0

Topological Properties
Globularity: 0.0630197	Sterimol/B1: 2.01533	Sterimol/B2: 4.4771	Sterimol/B3: 4.62037
Sterimol/B4: 5.72245	Sterimol/L: 18.6977

Surface and Volume Properties
Accessible surface: 629.733	Positive charged surface: 411.405	Negative charged surface: 218.328	Volume: 354.875
Hydrophobic surface: 485.551	Hydrophilic surface: 144.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01028136
CHEMDIV-ZINC06799665