MMsINC Database Search


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MMsINC code: MMs03262184

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(C(n1nnc2c1cccc2)c1ccc(cc1)C)CCc1ccccc1

InChI:

InChI=1/C23H21N3O/c1-17-11-14-19(15-12-17)23(22(27)16-13-18-7-3-2-4-8-18)26-21-10-6-5-9-20(21)24-25-26/h2-12,14-15,23H,13,16H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3946 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.33513	SlogP: 4.62649	Reactive groups: 1

Topological Properties
Globularity: 0.114262	Sterimol/B1: 2.56091	Sterimol/B2: 3.87793	Sterimol/B3: 3.99205
Sterimol/B4: 10.5355	Sterimol/L: 17.1648

Surface and Volume Properties
Accessible surface: 654.83	Positive charged surface: 349.98	Negative charged surface: 304.85	Volume: 360.75
Hydrophobic surface: 590.968	Hydrophilic surface: 63.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.