MMsINC Database Search


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MMsINC code: MMs02872776

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(CCC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NC(C)C

InChI:

InChI=1/C22H24N2O2/c1-4-12-26-17-9-7-8-16(13-17)21-14-19(22(25)23-15(2)3)18-10-5-6-11-20(18)24-21/h5-11,13-15H,4,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5275 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.74851	SlogP: 4.8288	Reactive groups: 0

Topological Properties
Globularity: 0.0166945	Sterimol/B1: 3.26398	Sterimol/B2: 3.27971	Sterimol/B3: 4.78626
Sterimol/B4: 8.08947	Sterimol/L: 19.1416

Surface and Volume Properties
Accessible surface: 666.463	Positive charged surface: 412.027	Negative charged surface: 242.23	Volume: 357.125
Hydrophobic surface: 549.403	Hydrophilic surface: 117.06

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.