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MMsINC code: MMs01826426

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccc(cc1)C)NC1CCCCC1)C

InChI:

InChI=1/C21H27N5O2/c1-14-9-11-15(12-10-14)13-26-17-18(24(2)21(28)25(3)19(17)27)23-20(26)22-16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.30568 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -4.79949	SlogP: 3.89262	Reactive groups: 0

Topological Properties
Globularity: 0.110121	Sterimol/B1: 2.2905	Sterimol/B2: 2.78711	Sterimol/B3: 5.40246
Sterimol/B4: 11.6775	Sterimol/L: 14.9774

Surface and Volume Properties
Accessible surface: 655.975	Positive charged surface: 494.085	Negative charged surface: 161.89	Volume: 376.5
Hydrophobic surface: 564.511	Hydrophilic surface: 91.464

Pharmacophoric Properties
Hydrogen bond donors: 1	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.