MMsINC Database Search


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MMsINC code: MMs00184693

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O=C/1N(N=C(C)\C\1=C/C=C/1\N(c2c(cccc2)C\1(C)C)C)c1ccccc1

InChI:

InChI=1/C23H23N3O/c1-16-18(22(27)26(24-16)17-10-6-5-7-11-17)14-15-21-23(2,3)19-12-8-9-13-20(19)25(21)4/h5-15H,1-4H3/b18-14+,21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.105 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -5.57116	SlogP: 4.647	Reactive groups: 0

Topological Properties
Globularity: 0.0219211	Sterimol/B1: 2.38024	Sterimol/B2: 3.48471	Sterimol/B3: 3.75619
Sterimol/B4: 7.60817	Sterimol/L: 19.5338

Surface and Volume Properties
Accessible surface: 615.736	Positive charged surface: 368.662	Negative charged surface: 247.074	Volume: 362.125
Hydrophobic surface: 530.39	Hydrophilic surface: 85.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.