MMsINC Database Search


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MMsINC code: MMs00650920

Type: Neutral
Formula: C₂₄H₂₄N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N(CC=C)CC=C

InChI:

InChI=1/C24H24N2O2/c1-4-15-26(16-5-2)24(27)21-17-23(25-22-10-8-7-9-20(21)22)18-11-13-19(14-12-18)28-6-3/h4-5,7-14,17H,1-2,6,15-16H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.903 kcal/mol

Physical Properties
Molecular Weight: 372.468 g/mol	logS: -5.77879	SlogP: 5.1147	Reactive groups: 0

Topological Properties
Globularity: 0.0945646	Sterimol/B1: 3.99023	Sterimol/B2: 5.42625	Sterimol/B3: 5.89479
Sterimol/B4: 8.31762	Sterimol/L: 16.2901

Surface and Volume Properties
Accessible surface: 689.781	Positive charged surface: 400.335	Negative charged surface: 280.486	Volume: 385
Hydrophobic surface: 514.456	Hydrophilic surface: 175.325

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.