MMsINC Database Search


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MMsINC code: MMs00207772

Type: Neutral
Formula: C₂₃H₂₂N₄O₃

SMILES:

O(C)c1cc(ccc1OC)C(n1nnc2c1cccc2)NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C23H22N4O3/c1-15-8-10-16(11-9-15)23(28)24-22(17-12-13-20(29-2)21(14-17)30-3)27-19-7-5-4-6-18(19)25-26-27/h4-14,22H,1-3H3,(H,24,28)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.703 kcal/mol

Physical Properties
Molecular Weight: 402.454 g/mol	logS: -5.21445	SlogP: 3.82932	Reactive groups: 0

Topological Properties
Globularity: 0.139788	Sterimol/B1: 4.65432	Sterimol/B2: 4.66649	Sterimol/B3: 6.03113
Sterimol/B4: 8.69934	Sterimol/L: 16.4552

Surface and Volume Properties
Accessible surface: 696.763	Positive charged surface: 425.563	Negative charged surface: 271.201	Volume: 386.125
Hydrophobic surface: 599.329	Hydrophilic surface: 97.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.