MMsINC Database Search


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MMsINC code: MMs00966527

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2cc(ccc2)CC)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-3-16-7-6-8-17(13-16)24-21-18-9-4-5-10-19(18)22(26)25(21)20-12-11-15(2)14-23-20/h4-14,21,24H,3H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.513 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.04554	SlogP: 4.81899	Reactive groups: 0

Topological Properties
Globularity: 0.110026	Sterimol/B1: 2.42039	Sterimol/B2: 3.53633	Sterimol/B3: 5.68332
Sterimol/B4: 8.18765	Sterimol/L: 15.334

Surface and Volume Properties
Accessible surface: 608.058	Positive charged surface: 382.422	Negative charged surface: 225.636	Volume: 345.125
Hydrophobic surface: 519.198	Hydrophilic surface: 88.86

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.