MMsINC Database Search


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MMsINC code: MMs03645511

Type: Neutral
Formula: C₂₈H₂₅N₃O

SMILES:

O(c1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccc(cc1)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C28H25N3O/c1-28(2,3)21-13-9-19(10-14-21)24-17-26(31-27(30)25(24)18-29)20-11-15-23(16-12-20)32-22-7-5-4-6-8-22/h4-17H,1-3H3,(H2,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.669 kcal/mol

Physical Properties
Molecular Weight: 419.528 g/mol	logS: -9.13366	SlogP: 6.95928	Reactive groups: 0

Topological Properties
Globularity: 0.0402302	Sterimol/B1: 3.4084	Sterimol/B2: 4.11741	Sterimol/B3: 4.14551
Sterimol/B4: 8.06233	Sterimol/L: 20.3826

Surface and Volume Properties
Accessible surface: 730.258	Positive charged surface: 422.639	Negative charged surface: 297.354	Volume: 425
Hydrophobic surface: 543.638	Hydrophilic surface: 186.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.