MMsINC Database Search


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MMsINC code: MMs00875223

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O(CC)c1ccc(cc1)C1(n2c(nc3c2cccc3)-c2c(N1)cccc2)C

InChI:

InChI=1/C23H21N3O/c1-3-27-17-14-12-16(13-15-17)23(2)25-19-9-5-4-8-18(19)22-24-20-10-6-7-11-21(20)26(22)23/h4-15,25H,3H2,1-2H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.23 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -6.85821	SlogP: 5.56	Reactive groups: 0

Topological Properties
Globularity: 0.24086	Sterimol/B1: 3.21835	Sterimol/B2: 6.0099	Sterimol/B3: 6.82674
Sterimol/B4: 6.92674	Sterimol/L: 13.5008

Surface and Volume Properties
Accessible surface: 604.683	Positive charged surface: 371.404	Negative charged surface: 233.279	Volume: 352.125
Hydrophobic surface: 525.173	Hydrophilic surface: 79.51

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.