MMsINC Database Search


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MMsINC code: MMs01183941

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O=C1N(Cc2c1cccc2)CC(=O)N(CC1CCCCC1)Cc1nccn1C

InChI:

InChI=1/C22H28N4O2/c1-24-12-11-23-20(24)15-25(13-17-7-3-2-4-8-17)21(27)16-26-14-18-9-5-6-10-19(18)22(26)28/h5-6,9-12,17H,2-4,7-8,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0346 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -3.88632	SlogP: 3.877	Reactive groups: 0

Topological Properties
Globularity: 0.108589	Sterimol/B1: 2.79469	Sterimol/B2: 3.65191	Sterimol/B3: 4.99203
Sterimol/B4: 9.11678	Sterimol/L: 16.2095

Surface and Volume Properties
Accessible surface: 649.655	Positive charged surface: 471.102	Negative charged surface: 178.554	Volume: 381
Hydrophobic surface: 555.691	Hydrophilic surface: 93.964

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.