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MMsINC code: MMs01962052

Type: Neutral
Formula: C₂₀H₂₅N₅O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NCC(=O)N1CCC2(NCCc3[nH]cnc23)CC1

InChI:

InChI=1/C20H25N5O3/c1-28-15-4-2-14(3-5-15)19(27)21-12-17(26)25-10-7-20(8-11-25)18-16(6-9-24-20)22-13-23-18/h2-5,13,24H,6-12H2,1H3,(H,21,27)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3173 kcal/mol

Physical Properties
Molecular Weight: 383.452 g/mol	logS: -2.82912	SlogP: 1.12317	Reactive groups: 0

Topological Properties
Globularity: 0.0465636	Sterimol/B1: 2.43284	Sterimol/B2: 3.81136	Sterimol/B3: 4.85472
Sterimol/B4: 5.70849	Sterimol/L: 20.8944

Surface and Volume Properties
Accessible surface: 656.274	Positive charged surface: 500.236	Negative charged surface: 156.038	Volume: 361.125
Hydrophobic surface: 514.745	Hydrophilic surface: 141.529

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs01962053
IBS-ZINC06661628