MMsINC Database Search


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MMsINC code: MMs00571582

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O=C(c1ccc(NCCC(=O)c2ccc(cc2)C(C)(C)C)cc1)c1ccncc1

InChI:

InChI=1/C25H26N2O2/c1-25(2,3)21-8-4-18(5-9-21)23(28)14-17-27-22-10-6-19(7-11-22)24(29)20-12-15-26-16-13-20/h4-13,15-16,27H,14,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.753 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -5.99676	SlogP: 5.295	Reactive groups: 0

Topological Properties
Globularity: 0.0156205	Sterimol/B1: 2.43897	Sterimol/B2: 3.59925	Sterimol/B3: 4.72441
Sterimol/B4: 6.06353	Sterimol/L: 22.6816

Surface and Volume Properties
Accessible surface: 703.15	Positive charged surface: 452.357	Negative charged surface: 250.794	Volume: 392.5
Hydrophobic surface: 549.596	Hydrophilic surface: 153.554

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.