MMsINC Database Search


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MMsINC code: MMs00601923

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

OC(CN(c1ccccc1)c1ccccc1)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C22H21N3O/c26-20(15-24-17-23-21-13-7-8-14-22(21)24)16-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,17,20,26H,15-16H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.1 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.04166	SlogP: 4.5019	Reactive groups: 0

Topological Properties
Globularity: 0.109884	Sterimol/B1: 2.65803	Sterimol/B2: 3.41115	Sterimol/B3: 4.51304
Sterimol/B4: 9.22273	Sterimol/L: 15.1687

Surface and Volume Properties
Accessible surface: 604.043	Positive charged surface: 366.665	Negative charged surface: 237.378	Volume: 348.625
Hydrophobic surface: 549.443	Hydrophilic surface: 54.6

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.