MMsINC Database Search


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MMsINC code: MMs01617230

Type: Neutral
Formula: C₂₄H₂₈N₂O₃

SMILES:

O=C1N(CCN(C(=O)C(C)C)c2ccc(cc2)C(C)(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C24H28N2O3/c1-16(2)21(27)25(18-12-10-17(11-13-18)24(3,4)5)14-15-26-22(28)19-8-6-7-9-20(19)23(26)29/h6-13,16H,14-15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.724 kcal/mol

Physical Properties
Molecular Weight: 392.499 g/mol	logS: -6.25565	SlogP: 4.2693	Reactive groups: 0

Topological Properties
Globularity: 0.0466095	Sterimol/B1: 2.18526	Sterimol/B2: 3.2859	Sterimol/B3: 5.04529
Sterimol/B4: 9.47932	Sterimol/L: 18.1482

Surface and Volume Properties
Accessible surface: 663.615	Positive charged surface: 405.206	Negative charged surface: 258.408	Volume: 394.875
Hydrophobic surface: 495.85	Hydrophilic surface: 167.765

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

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Ions/Tautomers related molecules: no related molecules available.