MMsINC Database Search


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MMsINC code: MMs00372818

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O(CC(=O)N1c2n(ncn2)C(CC1c1ccc(cc1)C)c1ccccc1)C

InChI:

InChI=1/C21H22N4O2/c1-15-8-10-17(11-9-15)18-12-19(16-6-4-3-5-7-16)25-21(22-14-23-25)24(18)20(26)13-27-2/h3-11,14,18-19H,12-13H2,1-2H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.477 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -5.0782	SlogP: 3.49132	Reactive groups: 0

Topological Properties
Globularity: 0.142648	Sterimol/B1: 2.50259	Sterimol/B2: 3.76635	Sterimol/B3: 4.81873
Sterimol/B4: 10.1328	Sterimol/L: 15.124

Surface and Volume Properties
Accessible surface: 631.536	Positive charged surface: 441.237	Negative charged surface: 190.299	Volume: 352
Hydrophobic surface: 547.866	Hydrophilic surface: 83.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.