MMsINC Database Search


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MMsINC code: MMs01005638

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2cc(cc(c2)C)C)c2c1cccc2)c1nccc(c1)C

InChI:

InChI=1/C22H21N3O/c1-14-8-9-23-20(13-14)25-21(18-6-4-5-7-19(18)22(25)26)24-17-11-15(2)10-16(3)12-17/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)=78.2947 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.31769	SlogP: 4.87346	Reactive groups: 0

Topological Properties
Globularity: 0.17953	Sterimol/B1: 2.04027	Sterimol/B2: 3.90091	Sterimol/B3: 5.09803
Sterimol/B4: 11.1733	Sterimol/L: 13.7542

Surface and Volume Properties
Accessible surface: 618.335	Positive charged surface: 377.234	Negative charged surface: 241.101	Volume: 345.75
Hydrophobic surface: 555.786	Hydrophilic surface: 62.549

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.