MMsINC Database Search


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MMsINC code: MMs01172625

Type: Tautomer
Formula: C₂₄H₂₈N₂O₃

SMILES:

O(C(=O)c1ccccc1CN(Cc1n(ccc1)Cc1ccccc1)CCOC)C

InChI:

InChI=1/C24H28N2O3/c1-28-16-15-25(18-21-11-6-7-13-23(21)24(27)29-2)19-22-12-8-14-26(22)17-20-9-4-3-5-10-20/h3-14H,15-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.098 kcal/mol

Physical Properties
Molecular Weight: 392.499 g/mol	logS: -3.80665	SlogP: 4.7708	Reactive groups: 0

Topological Properties
Globularity: 0.425405	Sterimol/B1: 3.5658	Sterimol/B2: 3.72547	Sterimol/B3: 6.5149
Sterimol/B4: 6.99474	Sterimol/L: 13.4255

Surface and Volume Properties
Accessible surface: 581.44	Positive charged surface: 431.231	Negative charged surface: 150.209	Volume: 395.75
Hydrophobic surface: 538.256	Hydrophilic surface: 43.184

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

search links for this molecule:

Parent related molecule:

MMs01172624
COMGENEX-ZINC05073181