MMsINC Database Search


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MMsINC code: MMs01860102

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C1CC(Cc2nc(ncc12)N1CCc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C23H21N3O/c1-15-6-8-16(9-7-15)18-12-20-19(22(27)13-18)14-24-23(25-20)26-11-10-17-4-2-3-5-21(17)26/h2-9,14,18H,10-13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8733 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.52609	SlogP: 4.39186	Reactive groups: 0

Topological Properties
Globularity: 0.0385365	Sterimol/B1: 3.40947	Sterimol/B2: 3.95859	Sterimol/B3: 4.04541
Sterimol/B4: 8.20485	Sterimol/L: 17.5606

Surface and Volume Properties
Accessible surface: 621.471	Positive charged surface: 405.42	Negative charged surface: 216.051	Volume: 351
Hydrophobic surface: 554.08	Hydrophilic surface: 67.391

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.