MMsINC Database Search


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MMsINC code: MMs00909805

Type: Neutral
Formula: C₂₃H₂₈N₂O

SMILES:

O1c2cc(N(CC)CC)ccc2C=CC12N(c1c(cccc1)C2(C)C)C

InChI:

InChI=1/C23H28N2O/c1-6-25(7-2)18-13-12-17-14-15-23(26-21(17)16-18)22(3,4)19-10-8-9-11-20(19)24(23)5/h8-16H,6-7H2,1-5H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.307 kcal/mol

Physical Properties
Molecular Weight: 348.49 g/mol	logS: -5.01043	SlogP: 5.0623	Reactive groups: 0

Topological Properties
Globularity: 0.103109	Sterimol/B1: 3.20042	Sterimol/B2: 4.91624	Sterimol/B3: 5.04701
Sterimol/B4: 5.8959	Sterimol/L: 15.6065

Surface and Volume Properties
Accessible surface: 589.117	Positive charged surface: 398.643	Negative charged surface: 190.474	Volume: 364.125
Hydrophobic surface: 491.158	Hydrophilic surface: 97.959

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.