MMsINC Database Search


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MMsINC code: MMs01005477

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2cccc(C)c2C)c2ncccc12)c1ccc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-14-9-11-17(12-10-14)25-21(20-18(22(25)26)7-5-13-23-20)24-19-8-4-6-15(2)16(19)3/h4-13,21,24H,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.76 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.8459	SlogP: 4.87346	Reactive groups: 0

Topological Properties
Globularity: 0.125554	Sterimol/B1: 3.05014	Sterimol/B2: 4.26365	Sterimol/B3: 4.36714
Sterimol/B4: 10.1117	Sterimol/L: 14.6894

Surface and Volume Properties
Accessible surface: 605.458	Positive charged surface: 370.051	Negative charged surface: 235.407	Volume: 343.375
Hydrophobic surface: 563.26	Hydrophilic surface: 42.198

Pharmacophoric Properties
Hydrogen bond donors: 1	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.