MMsINC Database Search


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MMsINC code: MMs00688316

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C(C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)C)c1ccccc1

InChI:

InChI=1/C22H19N3O2/c1-15(27-18-7-3-2-4-8-18)22(26)23-17-13-11-16(12-14-17)21-24-19-9-5-6-10-20(19)25-21/h2-15H,1H3,(H,23,26)(H,24,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.506 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.86426	SlogP: 4.6359	Reactive groups: 0

Topological Properties
Globularity: 0.0120694	Sterimol/B1: 2.50044	Sterimol/B2: 2.64975	Sterimol/B3: 3.97095
Sterimol/B4: 6.09652	Sterimol/L: 22.0741

Surface and Volume Properties
Accessible surface: 644.106	Positive charged surface: 366.529	Negative charged surface: 277.577	Volume: 347.375
Hydrophobic surface: 546.669	Hydrophilic surface: 97.437

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.