MMsINC Database Search


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MMsINC code: MMs00091399

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

Oc1cc(ccc1)C1Nc2c(NC3=C1C(=O)CC(C3)(C)C)cccc2

InChI:

InChI=1/C21H22N2O2/c1-21(2)11-17-19(18(25)12-21)20(13-6-5-7-14(24)10-13)23-16-9-4-3-8-15(16)22-17/h3-10,20,22-24H,11-12H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.143 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.58979	SlogP: 4.7096	Reactive groups: 1

Topological Properties
Globularity: 0.295248	Sterimol/B1: 3.88886	Sterimol/B2: 4.96567	Sterimol/B3: 5.13625
Sterimol/B4: 6.35428	Sterimol/L: 12.7897

Surface and Volume Properties
Accessible surface: 534.527	Positive charged surface: 361.061	Negative charged surface: 173.466	Volume: 328.875
Hydrophobic surface: 397.621	Hydrophilic surface: 136.906

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.